N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}pent-4-enamide

• ChemBase编号: 519977
• 分子式: C28H32FN3O3
• 平均质量: 477.5703832
• 单一同位素质量: 477.24277012
• SMILES: c1(c(CN(C(=O)CCC=C)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: C=CCCC(=O)N(Cc1cc2ccc(cc2nc1N1CCOCC1)OC)CCc1ccc(cc1)F
• InChI: InChI=1S/C28H32FN3O3/c1-3-4-5-27(33)32(13-12-21-6-9-24(29)10-7-21)20-23-18-22-8-11-25(34-2)19-26(22)30-28(23)31-14-16-35-17-15-31/h3,6-11,18-19H,1,4-5,12-17,20H2,2H3
• InChIKey: YMRMHVJZJOTNOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}pent-4-enamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}pent-4-enamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-4-pentenamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.587923
• LogD (pH = 7.4): 5.0558524
• Log P: 5.067043
• 摩尔折射率: 136.53 cm^3
• 极化性: 52.858177 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.25
• LOG S: -5.7
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9