5-(methoxymethyl)-N-[2-(N-methylmethanesulfonamido)ethyl]thiophene-2-carboxamide

• ChemBase编号: 700942
• 分子式: C11H18N2O4S2
• 平均质量: 306.40162
• 单一同位素质量: 306.07079907
• SMILES: S(=O)(=O)(N(CCNC(=O)c1sc(cc1)COC)C)C
• Canonical SMILES: COCc1ccc(s1)C(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C11H18N2O4S2/c1-13(19(3,15)16)7-6-12-11(14)10-5-4-9(18-10)8-17-2/h4-5H,6-8H2,1-3H3,(H,12,14)
• InChIKey: LWGPOOKOOXNFCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[2-(N-methylmethanesulfonamido)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[2-(N-methylmethanesulfonamido)ethyl]thiophene-2-carboxamide
• 别名: 5-(methoxymethyl)-N-{2-[methyl(methylsulfonyl)amino]ethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.888415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29076263
• LogD (pH = 7.4): -0.29076275
• Log P: -0.29076263
• 摩尔折射率: 74.1655 cm^3
• 极化性: 29.03295 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.74
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6