1-[2-(furan-2-yl)pyrrolidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 777072
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: n1c(noc1CCC(=O)N1C(c2occc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1c1ccco1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N3O3/c23-18(22-12-4-8-15(22)16-9-5-13-24-16)11-10-17-20-19(21-25-17)14-6-2-1-3-7-14/h1-3,5-7,9,13,15H,4,8,10-12H2
• InChIKey: OFVGNMDJHRZTSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-yl)pyrrolidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[2-(furan-2-yl)pyrrolidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 5-{3-[2-(2-furyl)-1-pyrrolidinyl]-3-oxopropyl}-3-phenyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0486972
• LogD (pH = 7.4): 3.0486972
• Log P: 3.0486972
• 摩尔折射率: 103.2495 cm^3
• 极化性: 35.548466 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.45
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5