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

• ChemBase编号: 453822
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: n1c(onc1COC)CN(C(=O)COCc1ccccc1)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)COCc1ccccc1)CC
• InChI: InChI=1S/C16H21N3O4/c1-3-19(9-15-17-14(11-21-2)18-23-15)16(20)12-22-10-13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
• InChIKey: GABNLJMHSZAUPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 19.731144
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3335655
• LogD (pH = 7.4): 1.3335655
• Log P: 1.3335655
• 摩尔折射率: 85.7074 cm^3
• 极化性: 32.40042 Å^3
• 极化表面积: 77.69 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.12
• 极化表面积: 77.69 Å^2