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

• ChemBase编号: 543270
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1c(noc1c1ccccc1)CN1C(=O)CCC2(OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CCN1Cc1noc(n1)c1ccccc1)CCCO2
• InChI: InChI=1S/C18H21N3O3/c22-16-7-9-18(8-4-12-23-18)10-11-21(16)13-15-19-17(24-20-15)14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2
• InChIKey: SIQCEKLCQZEDPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9363999
• LogD (pH = 7.4): 1.9364
• Log P: 1.9364
• 摩尔折射率: 100.0053 cm^3
• 极化性: 34.585045 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.49
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3