N-[2-(dimethylsulfamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-(2-fluorophenyl)acetamide

• ChemBase编号: 825102
• 分子式: C19H22FN3O3S
• 平均质量: 391.4596832
• 单一同位素质量: 391.1365908
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)Cc1c(F)cccc1)c2)N(C)C
• Canonical SMILES: O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C19H22FN3O3S/c1-22(2)27(25,26)23-10-9-14-7-8-17(11-16(14)13-23)21-19(24)12-15-5-3-4-6-18(15)20/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,24)
• InChIKey: ROXWZOYVENPZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-(2-fluorophenyl)acetamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-fluorophenyl)acetamide
• 别名: N-{2-[(dimethylamino)sulfonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-2-(2-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.87214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8825128
• LogD (pH = 7.4): 1.8825139
• Log P: 1.8825141
• 摩尔折射率: 104.1519 cm^3
• 极化性: 39.802322 Å^3
• 极化表面积: 69.72 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -5.68
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3