1-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 369523
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1c(noc1CCC(=O)N1CCC2(OCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCO2)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N3O3/c22-16(21-11-8-18(9-12-21)10-13-23-18)7-6-15-19-17(20-24-15)14-4-2-1-3-5-14/h1-5H,6-13H2
• InChIKey: BOFJYAVXCSHVGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 7-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-1-oxa-7-azaspiro[3.5]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4503925
• LogD (pH = 7.4): 1.4503926
• Log P: 1.4503926
• 摩尔折射率: 100.2963 cm^3
• 极化性: 34.584297 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: 2.15
• LOG S: -3.42
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4