3-{2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]ethyl}-5-methoxy-1H-indole-2-carboxylic acid

• ChemBase编号: 215984
• 分子式: C22H22N2O6
• 平均质量: 410.41988
• 单一同位素质量: 410.14778643
• SMILES: c1([nH]c2c(c1CCNC(=O)/C=C/c1cc(c(cc1)O)OC)cc(cc2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)/C=C/c1ccc(c(c1)OC)O)c([nH]2)C(=O)O
• InChI: InChI=1S/C22H22N2O6/c1-29-14-5-6-17-16(12-14)15(21(24-17)22(27)28)9-10-23-20(26)8-4-13-3-7-18(25)19(11-13)30-2/h3-8,11-12,24-25H,9-10H2,1-2H3,(H,23,26)(H,27,28)/b8-4+
• InChIKey: ATHXJZDXLIBTHF-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]ethyl}-5-methoxy-1H-indole-2-carboxylic acid
• IUPAC传统名: 3-{2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]ethyl}-5-methoxy-1H-indole-2-carboxylic acid

登记号

• PubChem SID: 164271894
• PubChem CID: 7097568

理论计算性质

• Acid pKa: 3.5834777
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.71028346
• LogD (pH = 7.4): -0.72736436
• Log P: 2.623392
• 摩尔折射率: 112.2739 cm^3
• 极化性: 43.351624 Å^3
• 极化表面积: 120.88 Å^2
• 可自由旋转的化学键: 8
• 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