N-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 208496
• 分子式: C26H20ClN3O2
• 平均质量: 441.9089
• 单一同位素质量: 441.12440458
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)OC)C(=O)NCc1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C26H20ClN3O2/c1-32-18-12-10-16(11-13-18)24-25-20(19-7-3-5-9-22(19)29-25)14-23(30-24)26(31)28-15-17-6-2-4-8-21(17)27/h2-14,29H,15H2,1H3,(H,28,31)
• InChIKey: OIDZUEXGMDVMOS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264406
• PubChem CID: 5577996

理论计算性质

• Acid pKa: 12.40964
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.537296
• LogD (pH = 7.4): 5.537298
• Log P: 5.537302
• 摩尔折射率: 125.5632 cm^3
• 极化性: 51.835964 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds