N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 535951
• 分子式: C9H10N4O2S2
• 平均质量: 270.3313
• 单一同位素质量: 270.02451758
• SMILES: c1(nc(sc1)SC)C(=O)NCc1nnc(o1)C
• Canonical SMILES: CSc1scc(n1)C(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C9H10N4O2S2/c1-5-12-13-7(15-5)3-10-8(14)6-4-17-9(11-6)16-2/h4H,3H2,1-2H3,(H,10,14)
• InChIKey: INHUFHSLKMWNGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• 别名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(methylthio)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.874516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30681637
• LogD (pH = 7.4): 0.3068163
• Log P: 0.30681646
• 摩尔折射率: 66.4076 cm^3
• 极化性: 24.364132 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.58
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4