N,2,8-trimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 538608
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)N(CC2Cc3ccccc3CN2C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H27N3O/c1-16-8-7-11-21-22(12-17(2)25-23(16)21)24(28)27(4)15-20-13-18-9-5-6-10-19(18)14-26(20)3/h5-12,20H,13-15H2,1-4H3
• InChIKey: AXXMJYKSHCJENJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,8-trimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: N,2,8-trimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]quinoline-4-carboxamide
• 别名: N,2,8-trimethyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6283824
• LogD (pH = 7.4): 3.3641472
• Log P: 3.9164577
• 摩尔折射率: 114.0953 cm^3
• 极化性: 44.810856 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.35
• LOG S: -4.78
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3