2-[(dimethyl-1,3-thiazol-4-yl)formamido]-N-(propan-2-yl)acetamide

• ChemBase编号: 770707
• 分子式: C11H17N3O2S
• 平均质量: 255.33658
• 单一同位素质量: 255.1041478
• SMILES: c1(nc(sc1C)C)C(=O)NCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CNC(=O)c1nc(sc1C)C)C
• InChI: InChI=1S/C11H17N3O2S/c1-6(2)13-9(15)5-12-11(16)10-7(3)17-8(4)14-10/h6H,5H2,1-4H3,(H,12,16)(H,13,15)
• InChIKey: KVDQCLRSBPDFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,3-thiazol-4-yl)formamido]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[(dimethyl-1,3-thiazol-4-yl)formamido]-N-isopropylacetamide
• 别名: N-[2-(isopropylamino)-2-oxoethyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.663014
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5292159
• LogD (pH = 7.4): 0.52923036
• Log P: 0.52923054
• 摩尔折射率: 66.3374 cm^3
• 极化性: 24.975704 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 0.27
• LOG S: -2.6
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4