N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-[(dimethylcarbamoyl)amino]acetamide

• ChemBase编号: 832736
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: n1c(sc(c1C)C)CCNC(=O)CNC(=O)N(C)C
• Canonical SMILES: O=C(CNC(=O)N(C)C)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C12H20N4O2S/c1-8-9(2)19-11(15-8)5-6-13-10(17)7-14-12(18)16(3)4/h5-7H2,1-4H3,(H,13,17)(H,14,18)
• InChIKey: OBJPAIVWIPIBSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-[(dimethylcarbamoyl)amino]acetamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-[(dimethylcarbamoyl)amino]acetamide
• 别名: N~2~-[(dimethylamino)carbonyl]-N~1~-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]glycinamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 0.78
• LOG S: -1.94
• 极化表面积: 74.33 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.628609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.32858226
• LogD (pH = 7.4): -0.3274276
• Log P: -0.32741284
• 摩尔折射率: 74.1314 cm^3
• 极化性: 28.15099 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5