3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 853297
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1(nc(on1)CCC(=O)N(Cc1occc1)CC=C)c1c(F)cccc1
• Canonical SMILES: C=CCN(C(=O)CCc1onc(n1)c1ccccc1F)Cc1ccco1
• InChI: InChI=1S/C19H18FN3O3/c1-2-11-23(13-14-6-5-12-25-14)18(24)10-9-17-21-19(22-26-17)15-7-3-4-8-16(15)20/h2-8,12H,1,9-11,13H2
• InChIKey: SNLDQDMSFUETSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4907317
• LogD (pH = 7.4): 3.4907317
• Log P: 3.4907317
• 摩尔折射率: 105.4174 cm^3
• 极化性: 35.73233 Å^3
• 极化表面积: 72.37 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: 2.38
• LOG S: -3.82
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 8