N-[2-(dimethylamino)ethyl]-2-methyl-N-{[8-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}propanamide

• ChemBase编号: 843217
• 分子式: C26H33N3O
• 平均质量: 403.55972
• 单一同位素质量: 403.26236269
• SMILES: n1c(c(CN(C(=O)C(C)C)CCN(C)C)cc2c1c(ccc2)C)c1cc(ccc1)C
• Canonical SMILES: CN(CCN(C(=O)C(C)C)Cc1cc2cccc(c2nc1c1cccc(c1)C)C)C
• InChI: InChI=1S/C26H33N3O/c1-18(2)26(30)29(14-13-28(5)6)17-23-16-22-12-8-10-20(4)24(22)27-25(23)21-11-7-9-19(3)15-21/h7-12,15-16,18H,13-14,17H2,1-6H3
• InChIKey: LWKSMMHGPALQIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-methyl-N-{[8-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-methyl-N-{[8-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}propanamide
• 别名: N-[2-(dimethylamino)ethyl]-2-methyl-N-{[8-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7619667
• LogD (pH = 7.4): 4.522352
• Log P: 5.621277
• 摩尔折射率: 124.8603 cm^3
• 极化性: 50.89598 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.2
• LOG S: -3.05
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5