1-[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propyl]pyrrolidin-2-one

• ChemBase编号: 476815
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: n1c(noc1CCCN1C(=O)CCC1)C1CCCC1
• Canonical SMILES: O=C1CCCN1CCCc1onc(n1)C1CCCC1
• InChI: InChI=1S/C14H21N3O2/c18-13-8-4-10-17(13)9-3-7-12-15-14(16-19-12)11-5-1-2-6-11/h11H,1-10H2
• InChIKey: CNWCKPNQCUZXJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9188858
• LogD (pH = 7.4): 1.9188858
• Log P: 1.9188858
• 摩尔折射率: 72.3903 cm^3
• 极化性: 27.242088 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.0
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5