N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 863565
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: n1c(n(c2c1cc(CNC(=O)C1c3c(NC(=O)C1)ccc(c3)F)cc2)C)C
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1ccc2c(c1)nc(n2C)C)F
• InChI: InChI=1S/C20H19FN4O2/c1-11-23-17-7-12(3-6-18(17)25(11)2)10-22-20(27)15-9-19(26)24-16-5-4-13(21)8-14(15)16/h3-8,15H,9-10H2,1-2H3,(H,22,27)(H,24,26)
• InChIKey: HSLKHOOVWSUCBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.843046
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.99724853
• LogD (pH = 7.4): 1.6343173
• Log P: 1.6562709
• 摩尔折射率: 100.2216 cm^3
• 极化性: 38.29613 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.25
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3