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N-[2-methyl-2-(morpholin-4-yl)propyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
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ChemBase ID:
322733
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Molecular Formular:
C19H27N3O3
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Molecular Mass:
345.43598
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Monoisotopic Mass:
345.20524174
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SMILES and InChIs
SMILES:
n1c(oc2c1cc(C(=O)NCC(N1CCOCC1)(C)C)cc2)C(C)C
Canonical SMILES:
O=C(c1ccc2c(c1)nc(o2)C(C)C)NCC(N1CCOCC1)(C)C
InChI:
InChI=1S/C19H27N3O3/c1-13(2)18-21-15-11-14(5-6-16(15)25-18)17(23)20-12-19(3,4)22-7-9-24-10-8-22/h5-6,11,13H,7-10,12H2,1-4H3,(H,20,23)
InChIKey:
PXYZALRGHKCUFQ-UHFFFAOYSA-N
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Cite this record
CBID:322733 http://www.chembase.cn/molecule-322733.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-methyl-2-(morpholin-4-yl)propyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
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IUPAC Traditional name
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2-isopropyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-1,3-benzoxazole-5-carboxamide
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Synonyms
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2-isopropyl-N-[2-methyl-2-(4-morpholinyl)propyl]-1,3-benzoxazole-5-carboxamide
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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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14.477509
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.2185911
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LogD (pH = 7.4)
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2.2066529
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Log P
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2.2580643
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Molar Refractivity
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96.4909 cm3
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Polarizability
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38.326244 Å3
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Polar Surface Area
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67.6 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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2.99
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LOG S
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-3.27
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Polar Surface Area
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67.6 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent