1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 601617
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1c(noc1CCC(=O)N1CC(CC1)(c1ccccc1)O)c1ccccc1
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c25-19(24-14-13-21(26,15-24)17-9-5-2-6-10-17)12-11-18-22-20(23-27-18)16-7-3-1-4-8-16/h1-10,26H,11-15H2
• InChIKey: WAAVRVCPPDVJMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 3-phenyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.650278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.630769
• LogD (pH = 7.4): 2.630769
• Log P: 2.6307693
• 摩尔折射率: 112.3959 cm^3
• 极化性: 39.292435 Å^3
• 极化表面积: 79.46 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: 1
• Log P: 2.81
• LOG S: -4.25
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5