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2-(3-methoxyphenyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
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ChemBase ID:
323186
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Molecular Formular:
C21H21N3O4
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Molecular Mass:
379.40914
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Monoisotopic Mass:
379.15320617
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SMILES and InChIs
SMILES:
c1(nc2c(o1)cc(C(=O)NCCN1C(=O)CCC1)cc2)c1cc(OC)ccc1
Canonical SMILES:
COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)NCCN1CCCC1=O
InChI:
InChI=1S/C21H21N3O4/c1-27-16-5-2-4-15(12-16)21-23-17-8-7-14(13-18(17)28-21)20(26)22-9-11-24-10-3-6-19(24)25/h2,4-5,7-8,12-13H,3,6,9-11H2,1H3,(H,22,26)
InChIKey:
HOTHIMFMZMFMTE-UHFFFAOYSA-N
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Cite this record
CBID:323186 http://www.chembase.cn/molecule-323186.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(3-methoxyphenyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
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IUPAC Traditional name
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2-(3-methoxyphenyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
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Synonyms
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2-(3-methoxyphenyl)-N-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1,3-benzoxazole-6-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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14.440238
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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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1.7338216
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LogD (pH = 7.4)
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1.7338226
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Log P
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1.7338226
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Molar Refractivity
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113.4486 cm3
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Polarizability
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40.9838 Å3
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Polar Surface Area
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84.67 Å2
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Rotatable Bonds
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6
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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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2.79
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LOG S
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-3.86
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Polar Surface Area
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84.67 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent