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

• ChemBase编号: 761883
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: C(=O)(c1nc2c(cc1)cccc2)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C22H23N3O/c1-24-14-18-9-4-3-8-17(18)13-19(24)15-25(2)22(26)21-12-11-16-7-5-6-10-20(16)23-21/h3-12,19H,13-15H2,1-2H3
• InChIKey: JRAROLNRXVFMKA-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-2-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]quinoline-2-carboxamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5991528
• LogD (pH = 7.4): 3.2631278
• Log P: 3.6575165
• 摩尔折射率: 104.0906 cm^3
• 极化性: 41.282204 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: 2.61
• LOG S: -3.95
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3