N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 542284
• 分子式: C14H13N3O2S2
• 平均质量: 319.40192
• 单一同位素质量: 319.04491867
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(C(c1nocc1)C)C
• Canonical SMILES: CC(N(C(=O)c1csc(n1)c1cccs1)C)c1ccon1
• InChI: InChI=1S/C14H13N3O2S2/c1-9(10-5-6-19-16-10)17(2)14(18)11-8-21-13(15-11)12-4-3-7-20-12/h3-9H,1-2H3
• InChIKey: NJNJCMISTYTUJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-[1-(3-isoxazolyl)ethyl]-N-methyl-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.857054
• LogD (pH = 7.4): 2.8570542
• Log P: 2.8570542
• 摩尔折射率: 91.784 cm^3
• 极化性: 31.075975 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.42
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4