6-fluoro-N-(isoquinolin-5-ylmethyl)-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 590069
• 分子式: C21H18FN3O2
• 平均质量: 363.3849232
• 单一同位素质量: 363.13830505
• SMILES: C1(C(=O)N(Cc2c3c(cncc3)ccc2)C)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N(Cc1cccc2c1ccnc2)C)F
• InChI: InChI=1S/C21H18FN3O2/c1-25(12-14-4-2-3-13-11-23-8-7-16(13)14)21(27)18-10-20(26)24-19-6-5-15(22)9-17(18)19/h2-9,11,18H,10,12H2,1H3,(H,24,26)
• InChIKey: RKHASHZKXAWMOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-(isoquinolin-5-ylmethyl)-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-(isoquinolin-5-ylmethyl)-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-(5-isoquinolinylmethyl)-N-methyl-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9091699
• LogD (pH = 7.4): 2.017133
• Log P: 2.0187523
• 摩尔折射率: 101.1637 cm^3
• 极化性: 38.896244 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.88
• LOG S: -3.46
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3