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

• ChemBase编号: 189914
• 分子式: C19H19NO5
• 平均质量: 341.35786
• 单一同位素质量: 341.12632271
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)c1cc(c(cc1)OC)OC)O
• Canonical SMILES: COc1cc(ccc1OC)C(=O)CC1(O)c2ccccc2N(C1=O)C
• InChI: InChI=1S/C19H19NO5/c1-20-14-7-5-4-6-13(14)19(23,18(20)22)11-15(21)12-8-9-16(24-2)17(10-12)25-3/h4-10,23H,11H2,1-3H3
• InChIKey: LFQGHXLUDDXZDX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245824
• PubChem CID: 2883492

理论计算性质

• Acid pKa: 11.349361
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4508077
• LogD (pH = 7.4): 1.4507595
• Log P: 1.4508083
• 摩尔折射率: 91.5312 cm^3
• 极化性: 35.319588 Å^3
• 极化表面积: 76.07 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