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

• ChemBase编号: 204682
• 分子式: C26H20BrN3O2
• 平均质量: 486.3599
• 单一同位素质量: 485.0738889
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Br)ccc1)C(=O)NCC(c1ccccc1)O
• Canonical SMILES: Brc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C26H20BrN3O2/c27-18-10-6-9-17(13-18)24-25-20(19-11-4-5-12-21(19)29-25)14-22(30-24)26(32)28-15-23(31)16-7-2-1-3-8-16/h1-14,23,29,31H,15H2,(H,28,32)
• InChIKey: LILKYPQELFNMGE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260592
• PubChem CID: 5854928

理论计算性质

• Acid pKa: 12.35037
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 5.229346
• LogD (pH = 7.4): 5.229342
• Log P: 5.2293463
• 摩尔折射率: 127.8805 cm^3
• 极化性: 52.474766 Å^3
• 极化表面积: 78.01 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