2-(2,5-dimethoxyphenyl)-N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 785837
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)Cc1c(ccc(c1)OC)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1CC(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1)OC
• InChI: InChI=1S/C28H35N3O4/c1-19-8-6-9-20-14-22(28(30(2)3)29-27(19)20)17-31(18-24-10-7-13-35-24)26(32)16-21-15-23(33-4)11-12-25(21)34-5/h6,8-9,11-12,14-15,24H,7,10,13,16-18H2,1-5H3
• InChIKey: YSMVHCJUCLABDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.1127496
• LogD (pH = 7.4): 4.446146
• Log P: 4.4527006
• 摩尔折射率: 138.4795 cm^3
• 极化性: 54.054344 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.95
• LOG S: -4.91
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6