N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-phenylbenzamide

• ChemBase编号: 418217
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1c(onc1COC)CN(C(=O)c1c(c2ccccc2)cccc1)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1ccccc1c1ccccc1)CC
• InChI: InChI=1S/C20H21N3O3/c1-3-23(13-19-21-18(14-25-2)22-26-19)20(24)17-12-8-7-11-16(17)15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3
• InChIKey: WWPPSFSVNYWXJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2238781
• LogD (pH = 7.4): 3.2238781
• Log P: 3.2238781
• 摩尔折射率: 100.4481 cm^3
• 极化性: 38.70176 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.76
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7