N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-1-methylazepane-2-carboxamide

• ChemBase编号: 679064
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(noc1CCNC(=O)C1N(C)CCCCC1)Cc1ccccc1
• Canonical SMILES: CN1CCCCCC1C(=O)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-23-13-7-3-6-10-16(23)19(24)20-12-11-18-21-17(22-25-18)14-15-8-4-2-5-9-15/h2,4-5,8-9,16H,3,6-7,10-14H2,1H3,(H,20,24)
• InChIKey: SLHISIDWYLWBJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.028685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19076766
• LogD (pH = 7.4): 1.9759961
• Log P: 2.759018
• 摩尔折射率: 97.8813 cm^3
• 极化性: 37.213642 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 1.83
• LOG S: -3.26
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6