N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]pent-4-enamide

• ChemBase编号: 793700
• 分子式: C26H30FN3O
• 平均质量: 419.5343032
• 单一同位素质量: 419.23729082
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N(C)C)CN(C(=O)CCC=C)CCc1ccc(F)cc1
• Canonical SMILES: C=CCCC(=O)N(Cc1cc2ccc(cc2nc1N(C)C)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C26H30FN3O/c1-5-6-7-25(31)30(15-14-20-9-12-23(27)13-10-20)18-22-17-21-11-8-19(2)16-24(21)28-26(22)29(3)4/h5,8-13,16-17H,1,6-7,14-15,18H2,2-4H3
• InChIKey: RPSAVFLNJQJUJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.387712
• LogD (pH = 7.4): 5.941513
• Log P: 5.956636
• 摩尔折射率: 126.0335 cm^3
• 极化性: 48.48281 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 5.8
• LOG S: -6.75
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8