2-(2,8-dimethylquinoline-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 694452
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(ccc3)C)C(Cc2c(C1)cccc2)C(=O)N
• Canonical SMILES: Cc1cc(C(=O)N2Cc3ccccc3CC2C(=O)N)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H21N3O2/c1-13-6-5-9-17-18(10-14(2)24-20(13)17)22(27)25-12-16-8-4-3-7-15(16)11-19(25)21(23)26/h3-10,19H,11-12H2,1-2H3,(H2,23,26)
• InChIKey: GTDGPYIWTKUHQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,8-dimethylquinoline-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-(2,8-dimethylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[(2,8-dimethyl-4-quinolinyl)carbonyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.27

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 15.892584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7174582
• LogD (pH = 7.4): 2.7209978
• Log P: 2.721043
• 摩尔折射率: 104.0581 cm^3
• 极化性: 40.752808 Å^3
• 极化表面积: 76.29 Å^2