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

• ChemBase编号: 476092
• 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)NC(C)C)CCc2cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)NC(C)C)O
• InChI: InChI=1S/C17H27N3O4S/c1-12(2)19-17(22)20-9-7-14-4-5-16(10-15(14)11-20)25(23,24)18-8-6-13(3)21/h4-5,10,12-13,18,21H,6-9,11H2,1-3H3,(H,19,22)
• InChIKey: ZBILJFJMJOFVKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.11503
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.46106914
• LogD (pH = 7.4): 0.46033773
• Log P: 0.46107852
• 摩尔折射率: 97.5534 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.25
• LOG S: -2.96
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5