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

• ChemBase编号: 340723
• 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)c2cc(F)ccc2)CCOC)cc2c1cc(cc2)OC)c1cc(ccc1)C
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)F)Cc1cc2ccc(cc2nc1c1cccc(c1)C)OC
• InChI: InChI=1S/C28H27FN2O3/c1-19-6-4-7-21(14-19)27-23(15-20-10-11-25(34-3)17-26(20)30-27)18-31(12-13-33-2)28(32)22-8-5-9-24(29)16-22/h4-11,14-17H,12-13,18H2,1-3H3
• InChIKey: AXWLYTCZPWMGIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.62663
• LogD (pH = 7.4): 5.6377745
• Log P: 5.6379185
• 摩尔折射率: 130.9922 cm^3
• 极化性: 52.320637 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: 5.65
• LOG S: -5.48
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6