N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-4-methylbenzamide

• ChemBase编号: 335908
• 分子式: C29H30N2O3
• 平均质量: 454.5601
• 单一同位素质量: 454.22564283
• SMILES: n1c(c(CN(C(=O)c2ccc(cc2)C)CCOC)cc2c1cc(cc2)OC)c1cc(ccc1)C
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)C)Cc1cc2ccc(cc2nc1c1cccc(c1)C)OC
• InChI: InChI=1S/C29H30N2O3/c1-20-8-10-22(11-9-20)29(32)31(14-15-33-3)19-25-17-23-12-13-26(34-4)18-27(23)30-28(25)24-7-5-6-21(2)16-24/h5-13,16-18H,14-15,19H2,1-4H3
• InChIKey: CLBVHOIBDZHKFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.9973493
• LogD (pH = 7.4): 6.008494
• Log P: 6.008638
• 摩尔折射率: 135.817 cm^3
• 极化性: 54.506226 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.93
• LOG S: -5.75
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6