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

• ChemBase编号: 774435
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C(=O)CCC2(C1)COCC2)Cc1noc(c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1onc(c1)CN1CC2(COCC2)CCC1=O
• InChI: InChI=1S/C19H22N2O4/c1-23-16-4-2-14(3-5-16)17-10-15(20-25-17)11-21-12-19(7-6-18(21)22)8-9-24-13-19/h2-5,10H,6-9,11-13H2,1H3
• InChIKey: ADAVSVTYCPIBDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-{[5-(4-methoxyphenyl)isoxazol-3-yl]methyl}-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): 1.3004764
• LogD (pH = 7.4): 1.3004771
• Log P: 1.3004771
• 摩尔折射率: 92.4289 cm^3
• 极化性: 36.797184 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -3.54
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4