1-(cyclopropylmethyl)-3-[2-(ethylsulfanyl)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 348915
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: c1(=O)n(c2c(n1CCSCC)cc(C(=O)O)cc2)CC1CC1
• Canonical SMILES: CCSCCn1c(=O)n(c2c1cc(cc2)C(=O)O)CC1CC1
• InChI: InChI=1S/C16H20N2O3S/c1-2-22-8-7-17-14-9-12(15(19)20)5-6-13(14)18(16(17)21)10-11-3-4-11/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,19,20)
• InChIKey: MXOLKDDWLOIQPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-[2-(ethylsulfanyl)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-3-[2-(ethylsulfanyl)ethyl]-2-oxo-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-3-[2-(ethylthio)ethyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9771307
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1875172
• LogD (pH = 7.4): -0.45307258
• Log P: 2.7189674
• 摩尔折射率: 87.3485 cm^3
• 极化性: 33.1724 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.76
• 极化表面积: 64.23 Å^2
• 可自由旋转的化学键: 7