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

• ChemBase编号: 190429
• 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)c1c(cc(cc1)OC)OC)O
• Canonical SMILES: COc1cc(OC)ccc1C(=O)CC1(O)c2ccccc2N(C1=O)C
• InChI: InChI=1S/C19H19NO5/c1-20-15-7-5-4-6-14(15)19(23,18(20)22)11-16(21)13-9-8-12(24-2)10-17(13)25-3/h4-10,23H,11H2,1-3H3
• InChIKey: VTLZVKYNGPWKOM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246339
• PubChem CID: 2899489

理论计算性质

• Acid pKa: 11.140084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4508073
• LogD (pH = 7.4): 1.4507294
• Log P: 1.4508083
• 摩尔折射率: 91.5312 cm^3
• 极化性: 35.320004 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