2'-benzoyl-4'-(3,4-dimethoxyphenyl)-1,2-dihydro-2'H-spiro[indole-3,3'-[1,5]oxazole]-2-one

• ChemBase编号: 191329
• 分子式: C25H20N2O5
• 平均质量: 428.4367
• 单一同位素质量: 428.13722175
• SMILES: C12(C(ON=C1c1cc(c(cc1)OC)OC)C(=O)c1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1OC)C1=NOC(C21C(=O)Nc1c2cccc1)C(=O)c1ccccc1
• InChI: InChI=1S/C25H20N2O5/c1-30-19-13-12-16(14-20(19)31-2)22-25(17-10-6-7-11-18(17)26-24(25)29)23(32-27-22)21(28)15-8-4-3-5-9-15/h3-14,23H,1-2H3,(H,26,29)
• InChIKey: PCGRSFBRAKJUFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2'-benzoyl-4'-(3,4-dimethoxyphenyl)-1,2-dihydro-2'H-spiro[indole-3,3'-[1,5]oxazole]-2-one
• IUPAC传统名: 2'-benzoyl-4'-(3,4-dimethoxyphenyl)-1H,2'H-spiro[indole-3,3'-[1,5]oxazole]-2-one

登记号

• PubChem SID: 164247239
• PubChem CID: 3270085

理论计算性质

• Acid pKa: 11.480191
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8690896
• LogD (pH = 7.4): 3.8710034
• Log P: 3.871065
• 摩尔折射率: 118.5855 cm^3
• 极化性: 44.958393 Å^3
• 极化表面积: 86.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Meso/dl (4:1)
• 分类: Derivatives & analogs of Natural Compounds