N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-3-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 724935
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)CCc1c(OC)cccc1)CC1OCCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1
• InChI: InChI=1S/C28H35N3O3/c1-20-9-7-11-22-17-23(28(30(2)3)29-27(20)22)18-31(19-24-12-8-16-34-24)26(32)15-14-21-10-5-6-13-25(21)33-4/h5-7,9-11,13,17,24H,8,12,14-16,18-19H2,1-4H3
• InChIKey: KSLXMJPBHSLEIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-3-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-3-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-3-(2-methoxyphenyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.714989
• LogD (pH = 7.4): 5.048386
• Log P: 5.0549407
• 摩尔折射率: 136.6173 cm^3
• 极化性: 53.39638 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.39
• LOG S: -6.04
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7