N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 857301
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1noc(c1)c1ccccc1)C
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C20H18N4O3/c1-23-16-9-8-13(10-17(16)24(2)20(23)26)12-21-19(25)15-11-18(27-22-15)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,21,25)
• InChIKey: XLBAHEXUJXWHQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.710817
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3518198
• LogD (pH = 7.4): 2.3518178
• Log P: 2.3518198
• 摩尔折射率: 100.898 cm^3
• 极化性: 38.654076 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.52
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 4