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

• ChemBase编号: 190438
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(c(OC)ccc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)C1NC(c2cccc(c2OC)OC)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H22N2O4/c1-25-17-10-6-8-13(20(17)26-2)18-19-14(11-16(23-18)21(24)27-3)12-7-4-5-9-15(12)22-19/h4-10,16,18,22-23H,11H2,1-3H3
• InChIKey: CTXHTRWRNKBGGX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246348
• PubChem CID: 2948621

理论计算性质

• Acid pKa: 15.18288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8833382
• LogD (pH = 7.4): 2.894829
• Log P: 2.8949776
• 摩尔折射率: 101.3878 cm^3
• 极化性: 40.922676 Å^3
• 极化表面积: 72.58 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

• 简要说明: 2 Rotamers (1:1)
• 分类: Derivatives & analogs of Natural Compounds