N-{[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}-2,3-dimethoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 388060
• 分子式: C29H29FN2O4
• 平均质量: 488.5499632
• 单一同位素质量: 488.21113564
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)F)c2ccc(cc2)C)CCOC)c(c(OC)ccc1)OC
• Canonical SMILES: COCCN(C(=O)c1cccc(c1OC)OC)Cc1cc2ccc(cc2nc1c1ccc(cc1)C)F
• InChI: InChI=1S/C29H29FN2O4/c1-19-8-10-20(11-9-19)27-22(16-21-12-13-23(30)17-25(21)31-27)18-32(14-15-34-2)29(33)24-6-5-7-26(35-3)28(24)36-4/h5-13,16-17H,14-15,18H2,1-4H3
• InChIKey: ZKVREFGWIIUEIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}-2,3-dimethoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: N-{[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}-2,3-dimethoxy-N-(2-methoxyethyl)benzamide
• 别名: N-{[7-fluoro-2-(4-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): 5.478634
• LogD (pH = 7.4): 5.4802265
• Log P: 5.480247
• 摩尔折射率: 137.4554 cm^3
• 极化性: 54.827736 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: 5.23
• LOG S: -4.77
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6