N-ethyl-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-4-ylmethyl)butanamide

• ChemBase编号: 698515
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nc(on1)CCCC(=O)N(Cc1ccncc1)CC)c1occc1
• Canonical SMILES: CCN(C(=O)CCCc1onc(n1)c1ccco1)Cc1ccncc1
• InChI: InChI=1S/C18H20N4O3/c1-2-22(13-14-8-10-19-11-9-14)17(23)7-3-6-16-20-18(21-25-16)15-5-4-12-24-15/h4-5,8-12H,2-3,6-7,13H2,1H3
• InChIKey: XJYMYPYLKOMSLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-4-ylmethyl)butanamide
• IUPAC传统名: N-ethyl-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-4-ylmethyl)butanamide
• 别名: N-ethyl-4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-4-ylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.038671
• LogD (pH = 7.4): 2.1475384
• Log P: 2.1491697
• 摩尔折射率: 103.231 cm^3
• 极化性: 35.40978 Å^3
• 极化表面积: 85.26 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: 1.08
• LOG S: -1.3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 8