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

• ChemBase编号: 784541
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: n1c(onc1CN1C(=O)CCC2(OCCC2)CC1)c1occc1
• Canonical SMILES: O=C1CCC2(CCN1Cc1noc(n1)c1ccco1)CCCO2
• InChI: InChI=1S/C16H19N3O4/c20-14-4-6-16(5-2-10-22-16)7-8-19(14)11-13-17-15(23-18-13)12-3-1-9-21-12/h1,3,9H,2,4-8,10-11H2
• InChIKey: DECGMWZVQNXEIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-{[5-(2-furyl)-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): 0.991996
• LogD (pH = 7.4): 0.9919961
• Log P: 0.9919961
• 摩尔折射率: 92.3962 cm^3
• 极化性: 31.53311 Å^3
• 极化表面积: 81.6 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: 6
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.38
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 3