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

• ChemBase编号: 533868
• 分子式: C18H17F3N2O3S
• 平均质量: 398.3993896
• 单一同位素质量: 398.09119807
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)c1ccc(C(F)(F)F)cc1)c2)C
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)C
• InChI: InChI=1S/C18H17F3N2O3S/c1-27(25,26)23-9-8-12-4-7-16(10-14(12)11-23)22-17(24)13-2-5-15(6-3-13)18(19,20)21/h2-7,10H,8-9,11H2,1H3,(H,22,24)
• InChIKey: BPDWVRWOHHNMCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.536071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6461976
• LogD (pH = 7.4): 2.6461973
• Log P: 2.6461976
• 摩尔折射率: 97.2897 cm^3
• 极化性: 36.027885 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -5.46
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 2