3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 211653
• 分子式: C26H24N2O3
• 平均质量: 412.48036
• 单一同位素质量: 412.17869264
• SMILES: C1(c2c([nH]c3c2cccc3)C)(C(=O)N(c2c1cccc2)CCOc1c(C)cccc1)O
• Canonical SMILES: Cc1ccccc1OCCN1c2ccccc2C(C1=O)(O)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C26H24N2O3/c1-17-9-3-8-14-23(17)31-16-15-28-22-13-7-5-11-20(22)26(30,25(28)29)24-18(2)27-21-12-6-4-10-19(21)24/h3-14,27,30H,15-16H2,1-2H3
• InChIKey: AGHKGKWAIJYBRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-[2-(2-methylphenoxy)ethyl]indol-2-one

登记号

• PubChem SID: 164267563
• PubChem CID: 4838823

理论计算性质

• Acid pKa: 11.309561
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.338463
• LogD (pH = 7.4): 4.33841
• Log P: 4.338464
• 摩尔折射率: 120.6469 cm^3
• 极化性: 47.388073 Å^3
• 极化表面积: 65.56 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