4-[(3-ethoxy-2-hydroxypropyl)sulfamoyl]-N-(2-hydroxyethyl)benzamide

• ChemBase编号: 535239
• 分子式: C14H22N2O6S
• 平均质量: 346.39928
• 单一同位素质量: 346.11985743
• SMILES: S(=O)(=O)(NCC(O)COCC)c1ccc(C(=O)NCCO)cc1
• Canonical SMILES: OCCNC(=O)c1ccc(cc1)S(=O)(=O)NCC(COCC)O
• InChI: InChI=1S/C14H22N2O6S/c1-2-22-10-12(18)9-16-23(20,21)13-5-3-11(4-6-13)14(19)15-7-8-17/h3-6,12,16-18H,2,7-10H2,1H3,(H,15,19)
• InChIKey: PAKSDCHCBTWSDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-ethoxy-2-hydroxypropyl)sulfamoyl]-N-(2-hydroxyethyl)benzamide
• IUPAC传统名: 4-[(3-ethoxy-2-hydroxypropyl)sulfamoyl]-N-(2-hydroxyethyl)benzamide
• 别名: 4-{[(3-ethoxy-2-hydroxypropyl)amino]sulfonyl}-N-(2-hydroxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.890127
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.1333512
• LogD (pH = 7.4): -1.134578
• Log P: -1.1333355
• 摩尔折射率: 85.1346 cm^3
• 极化性: 33.400284 Å^3
• 极化表面积: 124.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.25
• LOG S: -2.82
• 极化表面积: 124.96 Å^2
• 可自由旋转的化学键: 9