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

• ChemBase编号: 727660
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1c(onc1COC)CN(Cc1ccc(NC(=O)C)cc1)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1ccc(cc1)NC(=O)C)CC
• InChI: InChI=1S/C16H22N4O3/c1-4-20(10-16-18-15(11-22-3)19-23-16)9-13-5-7-14(8-6-13)17-12(2)21/h5-8H,4,9-11H2,1-3H3,(H,17,21)
• InChIKey: PTZWVIJJBSEQDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45935813
• LogD (pH = 7.4): 1.5179257
• Log P: 1.5801709
• 摩尔折射率: 89.8458 cm^3
• 极化性: 33.19537 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.88
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8