4-[(2-hydroxyethyl)sulfamoyl]-N-[2-(1H-pyrrol-1-yl)ethyl]benzamide

• ChemBase编号: 527493
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCn2cccc2)cc1)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(cc1)C(=O)NCCn1cccc1
• InChI: InChI=1S/C15H19N3O4S/c19-12-8-17-23(21,22)14-5-3-13(4-6-14)15(20)16-7-11-18-9-1-2-10-18/h1-6,9-10,17,19H,7-8,11-12H2,(H,16,20)
• InChIKey: GVHATBYMUVOSRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxyethyl)sulfamoyl]-N-[2-(1H-pyrrol-1-yl)ethyl]benzamide
• IUPAC传统名: 4-[(2-hydroxyethyl)sulfamoyl]-N-[2-(pyrrol-1-yl)ethyl]benzamide
• 别名: 4-{[(2-hydroxyethyl)amino]sulfonyl}-N-[2-(1H-pyrrol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.891558
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.29243234
• LogD (pH = 7.4): 0.29120964
• Log P: 0.29244804
• 摩尔折射率: 87.1245 cm^3
• 极化性: 33.779827 Å^3
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.59
• LOG S: -2.16
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 7