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

• ChemBase编号: 584818
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(nc(on1)CCC(=O)N1CC(C(C1)(O)C)(C)C)c1occc1
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)(C)O)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C16H21N3O4/c1-15(2)9-19(10-16(15,3)21)13(20)7-6-12-17-14(18-23-12)11-5-4-8-22-11/h4-5,8,21H,6-7,9-10H2,1-3H3
• InChIKey: FXOBPBSPOXPWPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)propan-1-one
• 别名: 1-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}-3,4,4-trimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.158062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.326606
• LogD (pH = 7.4): 1.3266063
• Log P: 1.3266064
• 摩尔折射率: 93.6821 cm^3
• 极化性: 32.175976 Å^3
• 极化表面积: 92.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.67
• 极化表面积: 92.6 Å^2
• 可自由旋转的化学键: 4