N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(4-methylphenyl)propanamide

• ChemBase编号: 367933
• 分子式: C25H30ClN3O2
• 平均质量: 439.9776
• 单一同位素质量: 439.2026549
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N(C)C)CN(C(=O)CCc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)CCc1ccc(cc1)C)Cc1cc2ccc(cc2nc1N(C)C)Cl
• InChI: InChI=1S/C25H30ClN3O2/c1-18-5-7-19(8-6-18)9-12-24(30)29(13-14-31-4)17-21-15-20-10-11-22(26)16-23(20)27-25(21)28(2)3/h5-8,10-11,15-16H,9,12-14,17H2,1-4H3
• InChIKey: RKGWEFHAVMVTBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(4-methylphenyl)propanamide
• IUPAC传统名: N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(4-methylphenyl)propanamide
• 别名: N-{[7-chloro-2-(dimethylamino)-3-quinolinyl]methyl}-N-(2-methoxyethyl)-3-(4-methylphenyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.2896433
• LogD (pH = 7.4): 5.35026
• Log P: 5.351092
• 摩尔折射率: 127.7477 cm^3
• 极化性: 49.777203 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 5.7
• LOG S: -6.33
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7