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

• ChemBase编号: 451124
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: n1c(cc(o1)CN1C(=O)CCC2(OCCC2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CN1CCC2(CCC1=O)CCCO2
• InChI: InChI=1S/C20H24N2O3/c1-15-3-5-16(6-4-15)18-13-17(25-21-18)14-22-11-10-20(8-2-12-24-20)9-7-19(22)23/h3-6,13H,2,7-12,14H2,1H3
• InChIKey: VHAAADRJHNBQND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6019003
• LogD (pH = 7.4): 2.601901
• Log P: 2.601901
• 摩尔折射率: 95.9018 cm^3
• 极化性: 37.87908 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.32
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3