2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide

• ChemBase编号: 346230
• 分子式: C13H17N3O2S2
• 平均质量: 311.42298
• 单一同位素质量: 311.0762188
• SMILES: C(=O)(N(C(c1nocc1)C)C)Cc1nc(sc1)SCC
• Canonical SMILES: CN(C(=O)Cc1csc(n1)SCC)C(c1ccon1)C
• InChI: InChI=1S/C13H17N3O2S2/c1-4-19-13-14-10(8-20-13)7-12(17)16(3)9(2)11-5-6-18-15-11/h5-6,8-9H,4,7H2,1-3H3
• InChIKey: BVOXCKJXIBHWIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-(1-isoxazol-3-ylethyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6007812
• LogD (pH = 7.4): 2.6007984
• Log P: 2.6007986
• 摩尔折射率: 80.8739 cm^3
• 极化性: 30.914606 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6