N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-sulfamoylthiophene-2-carboxamide

• ChemBase编号: 341221
• 分子式: C12H15N3O3S3
• 平均质量: 345.4608
• 单一同位素质量: 345.02755436
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1sccc1S(=O)(=O)N)CCc1scnc1C
• InChI: InChI=1S/C12H15N3O3S3/c1-8-9(20-7-14-8)3-5-15(2)12(16)11-10(4-6-19-11)21(13,17)18/h4,6-7H,3,5H2,1-2H3,(H2,13,17,18)
• InChIKey: IWJWRDDAAHWAFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-sulfamoylthiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-sulfamoylthiophene-2-carboxamide
• 别名: 3-(aminosulfonyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.992232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7254354
• LogD (pH = 7.4): 0.7161814
• Log P: 0.72588706
• 摩尔折射率: 83.0396 cm^3
• 极化性: 31.96749 Å^3
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.8
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 5