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

• ChemBase编号: 502264
• 分子式: C25H23FN2O3
• 平均质量: 418.4601232
• 单一同位素质量: 418.16927083
• SMILES: n1c(c(CN(C(=O)c2occc2)CCOC)cc2c1cc(cc2)F)c1ccc(cc1)C
• Canonical SMILES: COCCN(C(=O)c1ccco1)Cc1cc2ccc(cc2nc1c1ccc(cc1)C)F
• InChI: InChI=1S/C25H23FN2O3/c1-17-5-7-18(8-6-17)24-20(14-19-9-10-21(26)15-22(19)27-24)16-28(11-13-30-2)25(29)23-4-3-12-31-23/h3-10,12,14-15H,11,13,16H2,1-2H3
• InChIKey: PKJQKTGKVPREPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.854223
• LogD (pH = 7.4): 4.855816
• Log P: 4.8558364
• 摩尔折射率: 116.9199 cm^3
• 极化性: 46.6575 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.52
• LOG S: -5.29
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6