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

• ChemBase编号: 366183
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1c(noc1C)c1ccc(CN2C(=O)CCC3(C2)COCC3)cc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccc(cc1)c1noc(n1)C)COCC2
• InChI: InChI=1S/C18H21N3O3/c1-13-19-17(20-24-13)15-4-2-14(3-5-15)10-21-11-18(7-6-16(21)22)8-9-23-12-18/h2-5H,6-12H2,1H3
• InChIKey: WGTAHVPEJDFUTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]-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): 1.8627012
• LogD (pH = 7.4): 1.8627014
• Log P: 1.8627014
• 摩尔折射率: 100.5001 cm^3
• 极化性: 34.502388 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: 1.53
• LOG S: -3.4
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3