N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 456488
• 分子式: C10H12N4O2S
• 平均质量: 252.29288
• 单一同位素质量: 252.06809664
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)nonc1
• Canonical SMILES: CN(C(=O)c1nonc1)CCc1scnc1C
• InChI: InChI=1S/C10H12N4O2S/c1-7-9(17-6-11-7)3-4-14(2)10(15)8-5-12-16-13-8/h5-6H,3-4H2,1-2H3
• InChIKey: RFDVOWDIEBMPIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,5-oxadiazole-3-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1813427
• LogD (pH = 7.4): 0.1816664
• Log P: 0.18167053
• 摩尔折射率: 63.9904 cm^3
• 极化性: 23.106424 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 0.48
• LOG S: -1.45
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4