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

• ChemBase编号: 374757
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(noc1CN1C(=O)CCC2(OCCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CCC2(CCN1Cc1onc(n1)c1ccccc1C)CCCO2
• InChI: InChI=1S/C19H23N3O3/c1-14-5-2-3-6-15(14)18-20-16(25-21-18)13-22-11-10-19(8-4-12-24-19)9-7-17(22)23/h2-3,5-6H,4,7-13H2,1H3
• InChIKey: XYWVFBMTSLESCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-{[3-(2-methylphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4362068
• LogD (pH = 7.4): 2.436207
• Log P: 2.436207
• 摩尔折射率: 105.1723 cm^3
• 极化性: 36.345158 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: 3.01
• LOG S: -4.26
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3