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

• ChemBase编号: 461087
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1C(=O)CCC2(OCCC2)CC1
• Canonical SMILES: Cc1cccc(c1)c1oc(c(n1)CN1CCC2(CCC1=O)CCCO2)C
• InChI: InChI=1S/C21H26N2O3/c1-15-5-3-6-17(13-15)20-22-18(16(2)26-20)14-23-11-10-21(8-4-12-25-21)9-7-19(23)24/h3,5-6,13H,4,7-12,14H2,1-2H3
• InChIKey: QPIRHTABDXKIMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]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): 2.5319688
• LogD (pH = 7.4): 2.5319736
• Log P: 2.5319736
• 摩尔折射率: 110.2566 cm^3
• 极化性: 38.966747 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: 3.06
• LOG S: -4.4
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3