(2E)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide

• ChemBase编号: 209921
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: [nH]1c2c(c(c1)CCNC(=O)/C=C/c1c(OC)cccc1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)/C=C/c1ccccc1OC
• InChI: InChI=1S/C21H22N2O3/c1-25-17-8-9-18-16(14-23-19(18)13-17)11-12-22-21(24)10-7-15-5-3-4-6-20(15)26-2/h3-10,13-14,23H,11-12H2,1-2H3,(H,22,24)/b10-7+
• InChIKey: BCAJELCYYOMSAH-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
• IUPAC传统名: (2E)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide

登记号

• PubChem SID: 164265831
• PubChem CID: 1788727

理论计算性质

• Acid pKa: 15.5289545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.349352
• LogD (pH = 7.4): 3.349373
• Log P: 3.3493736
• 摩尔折射率: 103.1593 cm^3
• 极化性: 40.42682 Å^3
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 7
• 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