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

• ChemBase编号: 705041
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccncc2)C)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N(Cc1onc(c1)c1ccncc1)C)C
• InChI: InChI=1S/C16H16N4O2S/c1-10-15(23-11(2)18-10)16(21)20(3)9-13-8-14(19-22-13)12-4-6-17-7-5-12/h4-8H,9H2,1-3H3
• InChIKey: GBMOTKDNTSNFJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,4-trimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N,2,4-trimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N,2,4-trimethyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1364455
• LogD (pH = 7.4): 1.1412663
• Log P: 1.1413282
• 摩尔折射率: 87.4939 cm^3
• 极化性: 33.80296 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: -0.37
• LOG S: -2.59
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4