3-[2-(dimethyl-1,3-thiazol-4-yl)-N-methylacetamido]-N-methylbutanamide

• ChemBase编号: 622561
• 分子式: C13H21N3O2S
• 平均质量: 283.38974
• 单一同位素质量: 283.13544793
• SMILES: c1(nc(sc1C)C)CC(=O)N(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(C(=O)Cc1nc(sc1C)C)C)C
• InChI: InChI=1S/C13H21N3O2S/c1-8(6-12(17)14-4)16(5)13(18)7-11-9(2)19-10(3)15-11/h8H,6-7H2,1-5H3,(H,14,17)
• InChIKey: OKLKUWVWBXSKKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.472433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6081261
• LogD (pH = 7.4): 0.6132115
• Log P: 0.6132768
• 摩尔折射率: 75.2363 cm^3
• 极化性: 28.823246 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.32
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5