N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 687179
• 分子式: C17H18N4O5
• 平均质量: 358.34862
• 单一同位素质量: 358.1277197
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NCc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)CNC(=O)c1noc(c1)COc1cccc(c1)OC
• InChI: InChI=1S/C17H18N4O5/c1-3-15-19-16(26-21-15)9-18-17(22)14-8-13(25-20-14)10-24-12-6-4-5-11(7-12)23-2/h4-8H,3,9-10H2,1-2H3,(H,18,22)
• InChIKey: GJFNWFFOTQFPSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-[(3-methoxyphenoxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.774417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9197129
• LogD (pH = 7.4): 1.9196963
• Log P: 1.919713
• 摩尔折射率: 92.3266 cm^3
• 极化性: 34.079395 Å^3
• 极化表面积: 112.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.39
• 极化表面积: 112.51 Å^2
• 可自由旋转的化学键: 8