N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 422515
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C16H16N4O4/c1-22-10-14-18-15(24-20-14)7-8-17-16(21)12-9-13(23-19-12)11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,17,21)
• InChIKey: BVBGHGLULYMRRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.7449255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5552354
• LogD (pH = 7.4): 1.5552336
• Log P: 1.5552354
• 摩尔折射率: 86.4497 cm^3
• 极化性: 32.91421 Å^3
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.19
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 7