N-{[7-chloro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-2-methylpropanamide

• ChemBase编号: 689440
• 分子式: C25H29ClN2O3
• 平均质量: 440.96236
• 单一同位素质量: 440.18667048
• SMILES: n1c(c(CN(C(=O)C(C)C)CCCOC)cc2c1cc(cc2)Cl)c1cc(OC)ccc1
• Canonical SMILES: COCCCN(C(=O)C(C)C)Cc1cc2ccc(cc2nc1c1cccc(c1)OC)Cl
• InChI: InChI=1S/C25H29ClN2O3/c1-17(2)25(29)28(11-6-12-30-3)16-20-13-18-9-10-21(26)15-23(18)27-24(20)19-7-5-8-22(14-19)31-4/h5,7-10,13-15,17H,6,11-12,16H2,1-4H3
• InChIKey: VMBZEQRQHYJGTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-2-methylpropanamide
• IUPAC传统名: N-{[7-chloro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-2-methylpropanamide
• 别名: N-{[7-chloro-2-(3-methoxyphenyl)-3-quinolinyl]methyl}-N-(3-methoxypropyl)-2-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.034612
• LogD (pH = 7.4): 5.0351405
• Log P: 5.035147
• 摩尔折射率: 123.9357 cm^3
• 极化性: 50.767906 Å^3
• 极化表面积: 51.66 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: 4.88
• LOG S: -5.05
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6