4-[(2-hydroxyethyl)sulfamoyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide

• ChemBase编号: 358674
• 分子式: C14H17N3O4S2
• 平均质量: 355.43248
• 单一同位素质量: 355.06604804
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2nccs2)C)cc1)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(cc1)C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C14H17N3O4S2/c1-17(10-13-15-7-9-22-13)14(19)11-2-4-12(5-3-11)23(20,21)16-6-8-18/h2-5,7,9,16,18H,6,8,10H2,1H3
• InChIKey: ZYCXNNRVYZZXFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxyethyl)sulfamoyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide
• IUPAC传统名: 4-[(2-hydroxyethyl)sulfamoyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide
• 别名: 4-{[(2-hydroxyethyl)amino]sulfonyl}-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.883844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13293412
• LogD (pH = 7.4): -0.13398758
• Log P: -0.13272458
• 摩尔折射率: 87.4247 cm^3
• 极化性: 33.922577 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.14
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 6