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

• ChemBase编号: 665665
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)CCOC)c2)N(C)C
• Canonical SMILES: COCCC(=O)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H23N3O4S/c1-17(2)23(20,21)18-8-6-12-4-5-14(10-13(12)11-18)16-15(19)7-9-22-3/h4-5,10H,6-9,11H2,1-3H3,(H,16,19)
• InChIKey: NBEXUAOTHULJPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.989346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.031637788
• LogD (pH = 7.4): -0.031636592
• Log P: -0.03163647
• 摩尔折射率: 90.3664 cm^3
• 极化性: 34.93846 Å^3
• 极化表面积: 78.95 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: 6
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.78
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3