N,2,4-trimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 479962
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: c1(C(=O)N(Cc2nc(no2)c2cnccc2)C)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N(Cc1onc(n1)c1cccnc1)C)C
• InChI: InChI=1S/C15H15N5O2S/c1-9-13(23-10(2)17-9)15(21)20(3)8-12-18-14(19-22-12)11-5-4-6-16-7-11/h4-7H,8H2,1-3H3
• InChIKey: PIWYWBIXNWADHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,4-trimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N,2,4-trimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N,2,4-trimethyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-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): 1.2169199
• LogD (pH = 7.4): 1.222711
• Log P: 1.2227854
• 摩尔折射率: 96.7644 cm^3
• 极化性: 32.315216 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.38
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4