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

• ChemBase编号: 695013
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)c1c(OC)cccc1)c2)N(C)C
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C19H23N3O4S/c1-21(2)27(24,25)22-11-10-14-8-9-16(12-15(14)13-22)20-19(23)17-6-4-5-7-18(17)26-3/h4-9,12H,10-11,13H2,1-3H3,(H,20,23)
• InChIKey: QBEAHLLWIJMUKD-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-methoxybenzamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methoxybenzamide
• 别名: N-{2-[(dimethylamino)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.275639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6019741
• LogD (pH = 7.4): 1.601975
• Log P: 1.6019756
• 摩尔折射率: 106.3473 cm^3
• 极化性: 40.780968 Å^3
• 极化表面积: 78.95 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: 0.58
• LOG S: -2.54
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3