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

• ChemBase编号: 207761
• 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(nc2c1cc(OC)ccc1)C(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C26H20ClN3O2/c1-32-19-9-5-7-17(13-19)24-25-21(20-10-2-3-11-22(20)29-25)14-23(30-24)26(31)28-15-16-6-4-8-18(27)12-16/h2-14,29H,15H2,1H3,(H,28,31)
• InChIKey: WJIXQSWOEKWCKO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263671
• PubChem CID: 5907741

理论计算性质

• Acid pKa: 12.343037
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.537298
• LogD (pH = 7.4): 5.5372977
• Log P: 5.537302
• 摩尔折射率: 125.5632 cm^3
• 极化性: 51.835148 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: Derivatives & analogs of Natural Compounds