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

• ChemBase编号: 710190
• 分子式: C10H11N3O2S2
• 平均质量: 269.34324
• 单一同位素质量: 269.02926861
• SMILES: c1(nocc1)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1nc(cs1)CNC(=O)c1ccon1
• InChI: InChI=1S/C10H11N3O2S2/c1-16-6-9-12-7(5-17-9)4-11-10(14)8-2-3-15-13-8/h2-3,5H,4,6H2,1H3,(H,11,14)
• InChIKey: IDLLAOHAWCAOJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1130905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9992851
• LogD (pH = 7.4): 0.999327
• Log P: 0.99933505
• 摩尔折射率: 67.3228 cm^3
• 极化性: 25.22996 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.77
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5