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

• ChemBase编号: 617734
• 分子式: C20H31N3O4S
• 平均质量: 409.54284
• 单一同位素质量: 409.20352749
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)NC3CCCCC3)CCc2cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)NC1CCCCC1)O
• InChI: InChI=1S/C20H31N3O4S/c1-15(24)9-11-21-28(26,27)19-8-7-16-10-12-23(14-17(16)13-19)20(25)22-18-5-3-2-4-6-18/h7-8,13,15,18,21,24H,2-6,9-12,14H2,1H3,(H,22,25)
• InChIKey: QERVUFRNODRABY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-7-[(3-hydroxybutyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-cyclohexyl-7-[(3-hydroxybutyl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-cyclohexyl-7-{[(3-hydroxybutyl)amino]sulfonyl}-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): 1.4869566
• LogD (pH = 7.4): 1.4862252
• Log P: 1.4869661
• 摩尔折射率: 109.4002 cm^3
• 极化性: 42.91539 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: 2.44
• LOG S: -4.27
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5