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

• ChemBase编号: 674305
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: n1c(noc1CN1C(=O)CCCCC1)C1CCCC1
• Canonical SMILES: O=C1CCCCCN1Cc1onc(n1)C1CCCC1
• InChI: InChI=1S/C14H21N3O2/c18-13-8-2-1-5-9-17(13)10-12-15-14(16-19-12)11-6-3-4-7-11/h11H,1-10H2
• InChIKey: FTKSHJFGPVHWAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2942843
• LogD (pH = 7.4): 2.2942843
• Log P: 2.2942843
• 摩尔折射率: 72.1379 cm^3
• 极化性: 27.241169 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.27
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3