7-[(3-hydroxybutyl)sulfamoyl]-N-propyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 860941
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)NCCC)CCc2cc1)NCCC(O)C
• Canonical SMILES: CCCNC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCC(O)C
• InChI: InChI=1S/C17H27N3O4S/c1-3-8-18-17(22)20-10-7-14-4-5-16(11-15(14)12-20)25(23,24)19-9-6-13(2)21/h4-5,11,13,19,21H,3,6-10,12H2,1-2H3,(H,18,22)
• InChIKey: WVBYOCQHAMPZHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-hydroxybutyl)sulfamoyl]-N-propyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 7-[(3-hydroxybutyl)sulfamoyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 7-{[(3-hydroxybutyl)amino]sulfonyl}-N-propyl-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.115034
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5670165
• LogD (pH = 7.4): 0.5662851
• Log P: 0.5670259
• 摩尔折射率: 97.6586 cm^3
• 极化性: 38.131367 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.44
• LOG S: -3.12
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6