3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-5-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 190841
• 分子式: C19H19NO5
• 平均质量: 341.35786
• 单一同位素质量: 341.12632271
• SMILES: C1(C(=O)Nc2c1cc(cc2)C)(CC(=O)c1c(cc(cc1)OC)OC)O
• Canonical SMILES: COc1cc(OC)ccc1C(=O)CC1(O)C(=O)Nc2c1cc(C)cc2
• InChI: InChI=1S/C19H19NO5/c1-11-4-7-15-14(8-11)19(23,18(22)20-15)10-16(21)13-6-5-12(24-2)9-17(13)25-3/h4-9,23H,10H2,1-3H3,(H,20,22)
• InChIKey: MEDPCDVZSJRZIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-5-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one

登记号

• PubChem SID: 164246751
• PubChem CID: 2914833

理论计算性质

• Acid pKa: 11.170401
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1001627
• LogD (pH = 7.4): 2.1000903
• Log P: 2.1001637
• 摩尔折射率: 93.4565 cm^3
• 极化性: 35.24514 Å^3
• 极化表面积: 84.86 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

• 分类: Derivatives & analogs of Natural Compounds