1-(2,3-dimethoxyphenyl)-N-(2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 204031
• 分子式: C28H25N3O3
• 平均质量: 451.5164
• 单一同位素质量: 451.18959168
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCc1ccccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C28H25N3O3/c1-33-24-14-8-12-20(27(24)34-2)25-26-21(19-11-6-7-13-22(19)30-26)17-23(31-25)28(32)29-16-15-18-9-4-3-5-10-18/h3-14,17,30H,15-16H2,1-2H3,(H,29,32)
• InChIKey: UTDPNLBLJHOXRY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259941
• PubChem CID: 5574618

理论计算性质

• Acid pKa: 12.167997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.0642467
• LogD (pH = 7.4): 5.064241
• Log P: 5.0642476
• 摩尔折射率: 131.9766 cm^3
• 极化性: 54.379128 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds