2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide

• ChemBase编号: 747515
• 分子式: C10H17N3O3S2
• 平均质量: 291.39028
• 单一同位素质量: 291.07113342
• SMILES: S(=O)(=O)(N(CCNC(=O)Cc1nc(sc1)C)C)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C10H17N3O3S2/c1-8-12-9(7-17-8)6-10(14)11-4-5-13(2)18(3,15)16/h7H,4-6H2,1-3H3,(H,11,14)
• InChIKey: QMLNCYBUQKLUMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• 别名: N-{2-[methyl(methylsulfonyl)amino]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.791861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0653448
• LogD (pH = 7.4): -1.0640041
• Log P: -1.0639869
• 摩尔折射率: 69.2529 cm^3
• 极化性: 27.575874 Å^3
• 极化表面积: 79.37 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: -0.66
• LOG S: -2.07
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5