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

• ChemBase编号: 446299
• 分子式: C12H20N4O4
• 平均质量: 284.3116
• 单一同位素质量: 284.14845514
• SMILES: n1c(onc1COC)CN(C(=O)CCNC(=O)C)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)CCNC(=O)C)CC
• InChI: InChI=1S/C12H20N4O4/c1-4-16(12(18)5-6-13-9(2)17)7-11-14-10(8-19-3)15-20-11/h4-8H2,1-3H3,(H,13,17)
• InChIKey: NORDJYHFGAETGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8569765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0040718
• LogD (pH = 7.4): -1.0040717
• Log P: -1.0040717
• 摩尔折射率: 72.1443 cm^3
• 极化性: 27.112467 Å^3
• 极化表面积: 97.56 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: -1.67
• LOG S: -1.16
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8