(2E)-3-(3,4-dimethoxyphenyl)-N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)prop-2-enamide

• ChemBase编号: 591595
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)/C=C/c1cc(c(cc1)OC)OC)CC1OCCC1
• Canonical SMILES: COc1cc(/C=C/C(=O)N(Cc2cc3cccc(c3nc2N(C)C)C)CC2CCCO2)ccc1OC
• InChI: InChI=1S/C29H35N3O4/c1-20-8-6-9-22-17-23(29(31(2)3)30-28(20)22)18-32(19-24-10-7-15-36-24)27(33)14-12-21-11-13-25(34-4)26(16-21)35-5/h6,8-9,11-14,16-17,24H,7,10,15,18-19H2,1-5H3/b14-12+
• InChIKey: LPMGCQWWCWMUNT-WYMLVPIESA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3,4-dimethoxyphenyl)-N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)prop-2-enamide
• IUPAC传统名: (2E)-3-(3,4-dimethoxyphenyl)-N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)prop-2-enamide
• 别名: (2E)-3-(3,4-dimethoxyphenyl)-N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)acrylamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.637881
• LogD (pH = 7.4): 4.971239
• Log P: 4.9777927
• 摩尔折射率: 144.1738 cm^3
• 极化性: 55.73614 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: 5.37
• LOG S: -5.79
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6