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

• ChemBase编号: 434177
• 分子式: C21H21F3N2O
• 平均质量: 374.3994496
• 单一同位素质量: 374.16059796
• SMILES: N1(Cc2c(CC1)ccc(NC(=O)c1ccc(C(F)(F)F)cc1)c2)C1CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)Nc1ccc2c(c1)CN(CC2)C1CCC1
• InChI: InChI=1S/C21H21F3N2O/c22-21(23,24)17-7-4-15(5-8-17)20(27)25-18-9-6-14-10-11-26(13-16(14)12-18)19-2-1-3-19/h4-9,12,19H,1-3,10-11,13H2,(H,25,27)
• InChIKey: ILLAAFDESCBNSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-cyclobutyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
• 别名: N-(2-cyclobutyl-1,2,3,4-tetrahydro-7-isoquinolinyl)-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.678083
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9333334
• LogD (pH = 7.4): 3.6788557
• Log P: 4.834398
• 摩尔折射率: 101.2297 cm^3
• 极化性: 36.782337 Å^3
• 极化表面积: 32.34 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: 4.83
• LOG S: -5.72
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3