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

• ChemBase编号: 578455
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCc1nc2c(n1C)cccc2)F
• InChI: InChI=1S/C20H19FN4O2/c1-25-17-5-3-2-4-16(17)23-18(25)8-9-22-20(27)14-11-19(26)24-15-7-6-12(21)10-13(14)15/h2-7,10,14H,8-9,11H2,1H3,(H,22,27)(H,24,26)
• InChIKey: TXOBLDFRDVNPRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.871041
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6681533
• LogD (pH = 7.4): 1.8406241
• Log P: 1.8433853
• 摩尔折射率: 99.8073 cm^3
• 极化性: 38.377724 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.68
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4