7-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 526983
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1c(onc1CCN1C(=O)CCC2(C1)COCC2)c1ccccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1noc(n1)c1ccccc1)COCC2
• InChI: InChI=1S/C18H21N3O3/c22-16-6-8-18(9-11-23-13-18)12-21(16)10-7-15-19-17(24-20-15)14-4-2-1-3-5-14/h1-5H,6-13H2
• InChIKey: OVKXBLSXLHPCEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0118642
• LogD (pH = 7.4): 2.0118644
• Log P: 2.0118644
• 摩尔折射率: 99.96 cm^3
• 极化性: 34.585804 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.35
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4