N-(2-cyclopropanecarbonyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-(trifluoromethyl)benzamide

• ChemBase编号: 668003
• 分子式: C21H19F3N2O2
• 平均质量: 388.3829696
• 单一同位素质量: 388.13986252
• SMILES: N1(C(=O)C2CC2)Cc2c(CC1)ccc(NC(=O)c1ccc(C(F)(F)F)cc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccc(cc1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C21H19F3N2O2/c22-21(23,24)17-6-3-14(4-7-17)19(27)25-18-8-5-13-9-10-26(12-16(13)11-18)20(28)15-1-2-15/h3-8,11,15H,1-2,9-10,12H2,(H,25,27)
• InChIKey: JFTMVAXYPUVALO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-cyclopropanecarbonyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-(2-cyclopropanecarbonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
• 别名: N-[2-(cyclopropylcarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.539811
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.930955
• LogD (pH = 7.4): 3.9309547
• Log P: 3.930955
• 摩尔折射率: 101.0879 cm^3
• 极化性: 36.61871 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.99
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4