3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase编号: 404465
• 分子式: C30H37N5O4
• 平均质量: 531.64588
• 单一同位素质量: 531.28455469
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)CCn1nc(cc1C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CCn1nc(cc1C)C)Cc1cc2c(OC)ccc(c2nc1N(C)C)OC
• InChI: InChI=1S/C30H37N5O4/c1-20-16-21(2)35(32-20)15-14-28(36)34(18-22-8-10-24(37-5)11-9-22)19-23-17-25-26(38-6)12-13-27(39-7)29(25)31-30(23)33(3)4/h8-13,16-17H,14-15,18-19H2,1-7H3
• InChIKey: HGGXYPCAXCLYHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-3-(3,5-dimethylpyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-methoxybenzyl)propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.892808
• LogD (pH = 7.4): 3.923133
• Log P: 3.9235313
• 摩尔折射率: 164.3804 cm^3
• 极化性: 59.2476 Å^3
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.15
• LOG S: -6.0
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 7