1-(cyclopropylmethyl)-2-oxo-3-{[(thiophen-2-ylmethyl)carbamoyl]methyl}-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 788947
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: c1(=O)n(c2c(n1CC1CC1)ccc(c2)C(=O)O)CC(=O)NCc1sccc1
• Canonical SMILES: O=C(Cn1c(=O)n(c2c1cc(cc2)C(=O)O)CC1CC1)NCc1cccs1
• InChI: InChI=1S/C19H19N3O4S/c23-17(20-9-14-2-1-7-27-14)11-22-16-8-13(18(24)25)5-6-15(16)21(19(22)26)10-12-3-4-12/h1-2,5-8,12H,3-4,9-11H2,(H,20,23)(H,24,25)
• InChIKey: YTKFHCOSNOJQMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9753468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6724748
• LogD (pH = 7.4): -0.96739984
• Log P: 2.2056396
• 摩尔折射率: 99.7308 cm^3
• 极化性: 37.79133 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.78
• 极化表面积: 93.33 Å^2
• 可自由旋转的化学键: 7