7-hydroxy-2-oxo-4-[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

• ChemBase编号: 394371
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(nc2c(n1C(C)C)cccc2)C1c2c(NC(=O)C1)cc(c(c2)C(=O)O)O
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1nc2c(n1C(C)C)cccc2)C(=O)O
• InChI: InChI=1S/C20H19N3O4/c1-10(2)23-16-6-4-3-5-14(16)22-19(23)12-8-18(25)21-15-9-17(24)13(20(26)27)7-11(12)15/h3-7,9-10,12,24H,8H2,1-2H3,(H,21,25)(H,26,27)
• InChIKey: GIKHGFTXOQZPKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-2-oxo-4-[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
• IUPAC传统名: 7-hydroxy-4-(1-isopropyl-1,3-benzodiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-carboxylic acid
• 别名: 7-hydroxy-4-(1-isopropyl-1H-benzimidazol-2-yl)-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8333263
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2039711
• LogD (pH = 7.4): -0.04085949
• Log P: 1.7706383
• 摩尔折射率: 100.4925 cm^3
• 极化性: 38.6031 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.04
• LOG S: -4.46
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 3