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

• ChemBase编号: 570212
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: n1c(noc1CN1C(=O)CCC2(C1)COCC2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1noc(n1)CN1CC2(COCC2)CCC1=O
• InChI: InChI=1S/C19H23N3O5/c1-24-14-4-3-13(9-15(14)25-2)18-20-16(27-21-18)10-22-11-19(6-5-17(22)23)7-8-26-12-19/h3-4,9H,5-8,10-12H2,1-2H3
• InChIKey: KSEWHBFPWAJJFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4289157
• LogD (pH = 7.4): 1.4289159
• Log P: 1.4289159
• 摩尔折射率: 108.3128 cm^3
• 极化性: 37.82528 Å^3
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.97
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 5