5-methyl-3-phenyl-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-oxazole-4-carboxamide

• ChemBase编号: 513929
• 分子式: C19H16N4O3S
• 平均质量: 380.42034
• 单一同位素质量: 380.09431139
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)NCc1nc(on1)Cc1sccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C19H16N4O3S/c1-12-17(18(23-25-12)13-6-3-2-4-7-13)19(24)20-11-15-21-16(26-22-15)10-14-8-5-9-27-14/h2-9H,10-11H2,1H3,(H,20,24)
• InChIKey: MDESJNQGEZRWMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-phenyl-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-3-phenyl-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-oxazole-4-carboxamide
• 别名: 5-methyl-3-phenyl-N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.457637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.592136
• LogD (pH = 7.4): 3.5921366
• Log P: 3.592137
• 摩尔折射率: 102.1809 cm^3
• 极化性: 38.450226 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.55
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6