2-methoxy-N,4-dimethyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 346768
• 分子式: C13H18N4O3S
• 平均质量: 310.37202
• 单一同位素质量: 310.10996146
• SMILES: c1(C(=O)N(Cc2nc(on2)C(C)C)C)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N(Cc1noc(n1)C(C)C)C)C
• InChI: InChI=1S/C13H18N4O3S/c1-7(2)11-15-9(16-20-11)6-17(4)12(18)10-8(3)14-13(19-5)21-10/h7H,6H2,1-5H3
• InChIKey: ZOKBGBBZSUASNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N,4-dimethyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-methoxy-N,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-methoxy-N,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.082575
• LogD (pH = 7.4): 2.082575
• Log P: 2.082575
• 摩尔折射率: 78.8318 cm^3
• 极化性: 29.241816 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.86
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5