N-{2-[2-(methylsulfanyl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-4-(trifluoromethyl)benzamide

• ChemBase编号: 825947
• 分子式: C20H19F3N2O2S
• 平均质量: 408.4372696
• 单一同位素质量: 408.11193352
• SMILES: N1(C(=O)CSC)Cc2c(CC1)ccc(NC(=O)c1ccc(C(F)(F)F)cc1)c2
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N2O2S/c1-28-12-18(26)25-9-8-13-4-7-17(10-15(13)11-25)24-19(27)14-2-5-16(6-3-14)20(21,22)23/h2-7,10H,8-9,11-12H2,1H3,(H,24,27)
• InChIKey: WLBURDNUHJBXRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(methylsulfanyl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-{2-[2-(methylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}-4-(trifluoromethyl)benzamide
• 别名: N-{2-[(methylthio)acetyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.53981
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7647333
• LogD (pH = 7.4): 3.764733
• Log P: 3.7647333
• 摩尔折射率: 106.1689 cm^3
• 极化性: 38.568386 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.41
• LOG S: -6.02
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3