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

• ChemBase编号: 494779
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: n1c(noc1CC(C)C)CN(C(=O)CCN1C(=O)CCCCC1)CC
• Canonical SMILES: CCN(C(=O)CCN1CCCCCC1=O)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H30N4O3/c1-4-21(13-15-19-16(25-20-15)12-14(2)3)18(24)9-11-22-10-7-5-6-8-17(22)23/h14H,4-13H2,1-3H3
• InChIKey: PEWMAWQHIXZFAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8597534
• LogD (pH = 7.4): 1.8597536
• Log P: 1.8597536
• 摩尔折射率: 96.4614 cm^3
• 极化性: 36.555485 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.42
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 8