methyl 1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 206155
• 分子式: C21H18N2O4
• 平均质量: 362.37862
• 单一同位素质量: 362.12665707
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)OC)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)OC)OC
• InChI: InChI=1S/C21H18N2O4/c1-25-12-8-9-18(26-2)15(10-12)20-19-14(11-17(23-20)21(24)27-3)13-6-4-5-7-16(13)22-19/h4-11,22H,1-3H3
• InChIKey: VEWUKSNJRMVUSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC传统名: methyl 1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 164262065
• PubChem CID: 5582277

理论计算性质

• Acid pKa: 11.760438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7802641
• LogD (pH = 7.4): 3.780257
• Log P: 3.7802737
• 摩尔折射率: 100.6592 cm^3
• 极化性: 42.629578 Å^3
• 极化表面积: 73.44 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