1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpyrrolidin-2-one

• ChemBase编号: 585666
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: n1c(noc1C1CCCC1)CN1C(=O)CC(C1)c1ccccc1
• Canonical SMILES: O=C1CC(CN1Cc1noc(n1)C1CCCC1)c1ccccc1
• InChI: InChI=1S/C18H21N3O2/c22-17-10-15(13-6-2-1-3-7-13)11-21(17)12-16-19-18(23-20-16)14-8-4-5-9-14/h1-3,6-7,14-15H,4-5,8-12H2
• InChIKey: CDUWKLOWQSDXFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpyrrolidin-2-one
• IUPAC传统名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpyrrolidin-2-one
• 别名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.991854
• LogD (pH = 7.4): 2.991854
• Log P: 2.991854
• 摩尔折射率: 87.5025 cm^3
• 极化性: 33.123436 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.61
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4