1-(cyclopropylmethyl)-2-oxo-3-{1-[(pyridin-2-yl)carbamoyl]ethyl}-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 327440
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(=O)n(c2c(n1CC1CC1)ccc(c2)C(=O)O)C(C(=O)Nc1ncccc1)C
• Canonical SMILES: O=C(C(n1c(=O)n(c2c1cc(cc2)C(=O)O)CC1CC1)C)Nc1ccccn1
• InChI: InChI=1S/C20H20N4O4/c1-12(18(25)22-17-4-2-3-9-21-17)24-16-10-14(19(26)27)7-8-15(16)23(20(24)28)11-13-5-6-13/h2-4,7-10,12-13H,5-6,11H2,1H3,(H,26,27)(H,21,22,25)
• InChIKey: SIPDXWDYSGPKDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-2-oxo-3-{1-[(pyridin-2-yl)carbamoyl]ethyl}-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-2-oxo-3-{1-[(pyridin-2-yl)carbamoyl]ethyl}-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-3-[1-methyl-2-oxo-2-(pyridin-2-ylamino)ethyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.692438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9929096
• LogD (pH = 7.4): -0.637217
• Log P: 1.9328537
• 摩尔折射率: 102.4372 cm^3
• 极化性: 38.199142 Å^3
• 极化表面积: 102.84 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: 3.21
• LOG S: -4.72
• 极化表面积: 106.22 Å^2
• 可自由旋转的化学键: 6