N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-2,3-dimethoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 457615
• 分子式: C29H29ClN2O4
• 平均质量: 505.00456
• 单一同位素质量: 504.1815851
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)Cl)c2cc(ccc2)C)CCOC)c(c(OC)ccc1)OC
• Canonical SMILES: COCCN(C(=O)c1cccc(c1OC)OC)Cc1cc2ccc(cc2nc1c1cccc(c1)C)Cl
• InChI: InChI=1S/C29H29ClN2O4/c1-19-7-5-8-21(15-19)27-22(16-20-11-12-23(30)17-25(20)31-27)18-32(13-14-34-2)29(33)24-9-6-10-26(35-3)28(24)36-4/h5-12,15-17H,13-14,18H2,1-4H3
• InChIKey: ORHLSEUJJCMIEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.940931
• LogD (pH = 7.4): 5.9415812
• Log P: 5.94159
• 摩尔折射率: 142.0438 cm^3
• 极化性: 57.05255 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 5.8
• LOG S: -5.13
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6