1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-9H-pyrido[3,4-b]indole

• ChemBase编号: 209830
• 分子式: C21H18N2O2
• 平均质量: 330.37982
• 单一同位素质量: 330.13682783
• SMILES: [nH]1c2c(c3c1cccc3)ccnc2/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)/C=C/c1nccc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C21H18N2O2/c1-24-19-10-8-14(13-20(19)25-2)7-9-18-21-16(11-12-22-18)15-5-3-4-6-17(15)23-21/h3-13,23H,1-2H3/b9-7+
• InChIKey: AUZVRTMJGUYBFC-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-9H-pyrido[3,4-b]indole

登记号

• PubChem SID: 164265740
• PubChem CID: 6216774

理论计算性质

• Acid pKa: 13.240548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.035902
• LogD (pH = 7.4): 4.130018
• Log P: 4.131373
• 摩尔折射率: 99.2494 cm^3
• 极化性: 40.493435 Å^3
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 4
• 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