2-(7-fluoro-2-methylquinoline-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 853038
• 分子式: C21H18FN3O2
• 平均质量: 363.3849232
• 单一同位素质量: 363.13830505
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)C(Cc2c(C1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C21H18FN3O2/c1-12-8-17(16-7-6-15(22)10-18(16)24-12)21(27)25-11-14-5-3-2-4-13(14)9-19(25)20(23)26/h2-8,10,19H,9,11H2,1H3,(H2,23,26)
• InChIKey: DOMGJYGSFHSEDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methylquinoline-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-(7-fluoro-2-methylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.125262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.34926
• LogD (pH = 7.4): 2.3503103
• Log P: 2.3503237
• 摩尔折射率: 99.2333 cm^3
• 极化性: 38.62656 Å^3
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.06
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 2