2-(azepan-1-yl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide

• ChemBase编号: 759048
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: n1c(noc1C)CCN(C(=O)CN1CCCCCC1)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C)C)CN1CCCCCC1
• InChI: InChI=1S/C14H24N4O2/c1-12-15-13(16-20-12)7-10-17(2)14(19)11-18-8-5-3-4-6-9-18/h3-11H2,1-2H3
• InChIKey: VQCVNYXHETXAAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6968756
• LogD (pH = 7.4): 0.09484702
• Log P: 1.0137758
• 摩尔折射率: 78.3108 cm^3
• 极化性: 29.48995 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -0.33
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5