3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]propanamide

• ChemBase编号: 764274
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCc1nc(on1)c1ccccc1
• Canonical SMILES: O=C(CCn1c(=O)[nH]c2c1cccc2)NCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H17N5O3/c25-17(10-11-24-15-9-5-4-8-14(15)21-19(24)26)20-12-16-22-18(27-23-16)13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,25)(H,21,26)
• InChIKey: QFFPBLNUOYAKIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-(2-oxo-3H-1,3-benzodiazol-1-yl)-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]propanamide
• 别名: 3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.576158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7758205
• LogD (pH = 7.4): 2.7758179
• Log P: 2.7758205
• 摩尔折射率: 110.4546 cm^3
• 极化性: 37.3376 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.37
• 极化表面积: 105.81 Å^2
• 可自由旋转的化学键: 6