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

• ChemBase编号: 474875
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)NCC)CCc2cc1)NCCC(O)C
• Canonical SMILES: CCNC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCC(O)C
• InChI: InChI=1S/C16H25N3O4S/c1-3-17-16(21)19-9-7-13-4-5-15(10-14(13)11-19)24(22,23)18-8-6-12(2)20/h4-5,10,12,18,20H,3,6-9,11H2,1-2H3,(H,17,21)
• InChIKey: XCNUJIYCINQEEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.115031
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.044494133
• LogD (pH = 7.4): 0.0437627
• Log P: 0.0445035
• 摩尔折射率: 93.1346 cm^3
• 极化性: 36.29879 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: 0.91
• LOG S: -2.57
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5