3-ethyl-5-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1,2-oxazole-4-carboxamide

• ChemBase编号: 584475
• 分子式: C13H17N3O2S2
• 平均质量: 311.42298
• 单一同位素质量: 311.0762188
• SMILES: c1(C(=O)NCc2nc(sc2)CSC)c(onc1CC)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1c(C)onc1CC
• InChI: InChI=1S/C13H17N3O2S2/c1-4-10-12(8(2)18-16-10)13(17)14-5-9-6-20-11(15-9)7-19-3/h6H,4-5,7H2,1-3H3,(H,14,17)
• InChIKey: FIHXJKCSDMXOMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-ethyl-5-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1,2-oxazole-4-carboxamide
• 别名: 3-ethyl-5-methyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.110025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6448952
• LogD (pH = 7.4): 1.6449506
• Log P: 1.644952
• 摩尔折射率: 82.0629 cm^3
• 极化性: 30.553457 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 2.01
• LOG S: -3.19
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6