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N-(3-{4-[(2-acetamido-3-methylbutanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-2,5-dimethylfuran-3-carboxamide
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ChemBase ID:
323315
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Molecular Formular:
C25H30N4O5
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Molecular Mass:
466.5295
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Monoisotopic Mass:
466.22162008
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SMILES and InChIs
SMILES:
c1(C(=O)Nc2cc(c3nc(c(o3)C)CNC(=O)C(NC(=O)C)C(C)C)ccc2)c(oc(c1)C)C
Canonical SMILES:
CC(=O)NC(C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1cc(oc1C)C)C(C)C
InChI:
InChI=1S/C25H30N4O5/c1-13(2)22(27-17(6)30)24(32)26-12-21-16(5)34-25(29-21)18-8-7-9-19(11-18)28-23(31)20-10-14(3)33-15(20)4/h7-11,13,22H,12H2,1-6H3,(H,26,32)(H,27,30)(H,28,31)
InChIKey:
JGZQITMCWREUAO-UHFFFAOYSA-N
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Cite this record
CBID:323315 http://www.chembase.cn/molecule-323315.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(3-{4-[(2-acetamido-3-methylbutanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-2,5-dimethylfuran-3-carboxamide
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IUPAC Traditional name
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N-(3-{4-[(2-acetamido-3-methylbutanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-2,5-dimethylfuran-3-carboxamide
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Synonyms
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N~2~-acetyl-N~1~-[(2-{3-[(2,5-dimethyl-3-furoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]valinamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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11.838734
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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2.1477802
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LogD (pH = 7.4)
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2.1477702
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Log P
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2.147785
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Molar Refractivity
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139.053 cm3
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Polarizability
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48.539234 Å3
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Polar Surface Area
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126.47 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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3
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Log P
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1.98
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LOG S
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-5.54
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Polar Surface Area
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126.47 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent