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

• ChemBase编号: 619610
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: n1c(noc1COC)CNC(=O)C1N(C)CCCCC1
• Canonical SMILES: COCc1onc(n1)CNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C13H22N4O3/c1-17-7-5-3-4-6-10(17)13(18)14-8-11-15-12(9-19-2)20-16-11/h10H,3-9H2,1-2H3,(H,14,18)
• InChIKey: RKMRIKBQDCOBHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.435028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7263654
• LogD (pH = 7.4): 0.0050272234
• Log P: 0.5325505
• 摩尔折射率: 74.9134 cm^3
• 极化性: 28.458328 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.48
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5