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

• ChemBase编号: 639815
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: n1c(onc1COC)CN(C(=O)c1c(C)cccc1)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1ccccc1C)CC
• InChI: InChI=1S/C15H19N3O3/c1-4-18(9-14-16-13(10-20-3)17-21-14)15(19)12-8-6-5-7-11(12)2/h5-8H,4,9-10H2,1-3H3
• InChIKey: POFQBXGKZXPGPN-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-methylbenzamide
• IUPAC传统名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methylbenzamide
• 别名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0667307
• LogD (pH = 7.4): 2.0667307
• Log P: 2.0667307
• 摩尔折射率: 80.3531 cm^3
• 极化性: 29.562256 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.12
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6