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

• ChemBase编号: 557691
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: c1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)cc2c(nc1)cccc2
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C22H23N3O/c1-24-14-18-9-4-3-7-16(18)12-20(24)15-25(2)22(26)19-11-17-8-5-6-10-21(17)23-13-19/h3-11,13,20H,12,14-15H2,1-2H3
• InChIKey: ZQFORHOLQZYZSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1816093
• LogD (pH = 7.4): 2.857672
• Log P: 3.271666
• 摩尔折射率: 104.4626 cm^3
• 极化性: 41.27761 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: 2.89
• LOG S: -4.19
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3