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

• ChemBase编号: 607568
• 分子式: C28H27FN2O3
• 平均质量: 458.5239832
• 单一同位素质量: 458.20057095
• SMILES: n1c(c(CN(C(=O)c2ccc(cc2)OC)CCOC)cc2c1cc(cc2)F)c1ccc(cc1)C
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)OC)Cc1cc2ccc(cc2nc1c1ccc(cc1)C)F
• InChI: InChI=1S/C28H27FN2O3/c1-19-4-6-20(7-5-19)27-23(16-22-8-11-24(29)17-26(22)30-27)18-31(14-15-33-2)28(32)21-9-12-25(34-3)13-10-21/h4-13,16-17H,14-15,18H2,1-3H3
• InChIKey: GGYOMSOCUKWDKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.636305
• LogD (pH = 7.4): 5.637898
• Log P: 5.6379185
• 摩尔折射率: 130.9922 cm^3
• 极化性: 52.32103 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: 5.56
• LOG S: -5.39
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6