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

• ChemBase编号: 481408
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1c(noc1CCC(=O)N(CCN1CCCCCC1)CC)c1cnccc1
• Canonical SMILES: CCN(C(=O)CCc1onc(n1)c1cccnc1)CCN1CCCCCC1
• InChI: InChI=1S/C20H29N5O2/c1-2-25(15-14-24-12-5-3-4-6-13-24)19(26)10-9-18-22-20(23-27-18)17-8-7-11-21-16-17/h7-8,11,16H,2-6,9-10,12-15H2,1H3
• InChIKey: OEYNJAUWKNHUEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1298375
• LogD (pH = 7.4): 0.5164143
• Log P: 2.1639128
• 摩尔折射率: 116.3886 cm^3
• 极化性: 40.769 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.73
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 8