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

• ChemBase编号: 596538
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: n1c(onc1CCN(C(=O)CCN1CCCCCCC1)C)C(C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)CCN1CCCCCCC1
• InChI: InChI=1S/C18H32N4O2/c1-15(2)18-19-16(20-24-18)9-13-21(3)17(23)10-14-22-11-7-5-4-6-8-12-22/h15H,4-14H2,1-3H3
• InChIKey: PNPXVSUDNKUMDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-yl)-N-methyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}propanamide
• IUPAC传统名: 3-(azocan-1-yl)-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylpropanamide
• 别名: 3-azocan-1-yl-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7868013
• LogD (pH = 7.4): 0.14676228
• Log P: 2.8104267
• 摩尔折射率: 96.8126 cm^3
• 极化性: 36.83525 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.92
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7