N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-methoxy-5-sulfamoylbenzamide

• ChemBase编号: 849065
• 分子式: C15H19N3O4S2
• 平均质量: 369.45906
• 单一同位素质量: 369.0816981
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCc2nc(c(s2)C)C)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)NCCc1sc(c(n1)C)C)S(=O)(=O)N
• InChI: InChI=1S/C15H19N3O4S2/c1-9-10(2)23-14(18-9)6-7-17-15(19)12-8-11(24(16,20)21)4-5-13(12)22-3/h4-5,8H,6-7H2,1-3H3,(H,17,19)(H2,16,20,21)
• InChIKey: HDOQTBGYYMKRAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-methoxy-5-sulfamoylbenzamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-methoxy-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 10.233561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9654212
• LogD (pH = 7.4): 0.966019
• Log P: 0.96659774
• 摩尔折射率: 92.1494 cm^3
• 极化性: 35.64712 Å^3
• 极化表面积: 111.38 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: 1.8
• LOG S: -3.43
• 极化表面积: 111.38 Å^2
• 可自由旋转的化学键: 6