8-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 780455
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: n1c(onc1CCOC)CN1C(=O)CCC2(OCCC2)CC1
• Canonical SMILES: COCCc1noc(n1)CN1CCC2(CCC1=O)CCCO2
• InChI: InChI=1S/C15H23N3O4/c1-20-10-4-12-16-13(22-17-12)11-18-8-7-15(5-2-9-21-15)6-3-14(18)19/h2-11H2,1H3
• InChIKey: NMQOQAHDHUNNKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.054270897
• LogD (pH = 7.4): 0.05427101
• Log P: 0.05427101
• 摩尔折射率: 80.4972 cm^3
• 极化性: 30.538094 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 0.05
• LOG S: -2.81
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5