N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide

• ChemBase编号: 560505
• 分子式: C13H17N3O2S2
• 平均质量: 311.42298
• 单一同位素质量: 311.0762188
• SMILES: n1c(scc1CC(=O)NCc1onc(c1)CC)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1onc(c1)CC
• InChI: InChI=1S/C13H17N3O2S2/c1-3-9-5-11(18-16-9)7-14-12(17)6-10-8-20-13(15-10)19-4-2/h5,8H,3-4,6-7H2,1-2H3,(H,14,17)
• InChIKey: OFRDUERXBXZNQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-2-[2-(ethylthio)-1,3-thiazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.6818905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.478773
• LogD (pH = 7.4): 2.4787912
• Log P: 2.4787934
• 摩尔折射率: 81.1014 cm^3
• 极化性: 30.838224 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.97
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7