N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 432740
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)CCc1c(OC)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CCc1ccccc1OC)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C26H33N3O4/c1-28(2)26-21(16-20-10-12-22(32-4)17-23(20)27-26)18-29(14-15-31-3)25(30)13-11-19-8-6-7-9-24(19)33-5/h6-10,12,16-17H,11,13-15,18H2,1-5H3
• InChIKey: HVWWNVQCFGJJTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(2-methoxyphenyl)propanamide
• 别名: N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3625405
• LogD (pH = 7.4): 3.9037929
• Log P: 3.9182835
• 摩尔折射率: 130.8281 cm^3
• 极化性: 51.177742 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.64
• LOG S: -4.66
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7