3-hydroxy-S-[2-(2-hydroxybenzoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]butane-1-sulfonamido

• ChemBase编号: 575745
• 分子式: C20H24N2O5S
• 平均质量: 404.47996
• 单一同位素质量: 404.14059288
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3c(O)cccc3)CCc2cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1ccccc1O)O
• InChI: InChI=1S/C20H24N2O5S/c1-14(23)8-10-21-28(26,27)17-7-6-15-9-11-22(13-16(15)12-17)20(25)18-4-2-3-5-19(18)24/h2-7,12,14,21,23-24H,8-11,13H2,1H3
• InChIKey: WPOGNFOZFZCXHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-S-[2-(2-hydroxybenzoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]butane-1-sulfonamido
• IUPAC传统名: 3-hydroxy-S-[2-(2-hydroxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1-sulfonamido
• 别名: 2-(2-hydroxybenzoyl)-N-(3-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.167258
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9972485
• LogD (pH = 7.4): 1.930156
• Log P: 1.9981741
• 摩尔折射率: 107.464 cm^3
• 极化性: 41.44882 Å^3
• 极化表面积: 106.94 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: 5
• 质子供体: 3
• Log P: 1.02
• LOG S: -2.44
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5