2-methoxy-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5-sulfamoylbenzamide

• ChemBase编号: 534466
• 分子式: C13H16N4O4S2
• 平均质量: 356.42054
• 单一同位素质量: 356.06129701
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCc2nnc(s2)C)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)NCCc1nnc(s1)C)S(=O)(=O)N
• InChI: InChI=1S/C13H16N4O4S2/c1-8-16-17-12(22-8)5-6-15-13(18)10-7-9(23(14,19)20)3-4-11(10)21-2/h3-4,7H,5-6H2,1-2H3,(H,15,18)(H2,14,19,20)
• InChIKey: QBXYPKBSTWTNMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.233561
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5713253
• LogD (pH = 7.4): -0.57187927
• Log P: -0.5713152
• 摩尔折射率: 87.0651 cm^3
• 极化性: 33.096344 Å^3
• 极化表面积: 124.27 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: 6
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.94
• 极化表面积: 124.27 Å^2
• 可自由旋转的化学键: 6