2-[2-(dimethyl-1,3-thiazol-5-yl)-N-methylacetamido]-N-methylpropanamide

• ChemBase编号: 860509
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: c1(CC(=O)N(C(C(=O)NC)C)C)sc(nc1C)C
• Canonical SMILES: CNC(=O)C(N(C(=O)Cc1sc(nc1C)C)C)C
• InChI: InChI=1S/C12H19N3O2S/c1-7-10(18-9(3)14-7)6-11(16)15(5)8(2)12(17)13-4/h8H,6H2,1-5H3,(H,13,17)
• InChIKey: ZIHCZYIIGNTNEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethyl-1,3-thiazol-5-yl)-N-methylacetamido]-N-methylpropanamide
• IUPAC传统名: 2-[2-(dimethyl-1,3-thiazol-5-yl)-N-methylacetamido]-N-methylpropanamide
• 别名: N~2~-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-N~1~,N~2~-dimethylalaninamide

理论计算性质

JChem

• Acid pKa: 15.321023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24132839
• LogD (pH = 7.4): -0.239472
• Log P: -0.23944828
• 摩尔折射率: 70.3033 cm^3
• 极化性: 26.991102 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.16
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4