4-[(2-hydroxyethyl)sulfamoyl]-N-[2-(pyridin-4-yl)ethyl]benzamide

• ChemBase编号: 564577
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCc2ccncc2)cc1)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(cc1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C16H19N3O4S/c20-12-11-19-24(22,23)15-3-1-14(2-4-15)16(21)18-10-7-13-5-8-17-9-6-13/h1-6,8-9,19-20H,7,10-12H2,(H,18,21)
• InChIKey: JGSDTVADPGCWQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.891935
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.1336818
• LogD (pH = 7.4): -0.02034466
• Log P: -0.017371105
• 摩尔折射率: 90.5907 cm^3
• 极化性: 35.16399 Å^3
• 极化表面积: 108.39 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: 5
• 质子供体: 3
• Log P: -0.04
• LOG S: -1.72
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 7