N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-4-(trifluoromethyl)benzamide

• ChemBase编号: 612631
• 分子式: C24H24F3N3O
• 平均质量: 427.4620696
• 单一同位素质量: 427.18714706
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N(C)C)CN(C(=O)c1ccc(C(F)(F)F)cc1)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)C(F)(F)F)C1CC1)N(C)C
• InChI: InChI=1S/C24H24F3N3O/c1-15-4-5-17-13-18(22(29(2)3)28-21(17)12-15)14-30(20-10-11-20)23(31)16-6-8-19(9-7-16)24(25,26)27/h4-9,12-13,20H,10-11,14H2,1-3H3
• InChIKey: ASJJCHHMJNDBKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-4-(trifluoromethyl)benzamide
• 别名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.143888
• LogD (pH = 7.4): 5.697584
• Log P: 5.712702
• 摩尔折射率: 116.4319 cm^3
• 极化性: 43.503166 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.66
• LOG S: -6.55
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4