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

• ChemBase编号: 205050
• 分子式: C26H20BrN3O
• 平均质量: 470.3605
• 单一同位素质量: 469.07897428
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Br)ccc1)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1nc(c2cccc(c2)Br)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H20BrN3O/c1-16-9-11-17(12-10-16)15-28-26(31)23-14-21-20-7-2-3-8-22(20)29-25(21)24(30-23)18-5-4-6-19(27)13-18/h2-14,29H,15H2,1H3,(H,28,31)
• InChIKey: SFYPMMXSLAMPTE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260960
• PubChem CID: 5575533

理论计算性质

• Acid pKa: 12.356636
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.373102
• LogD (pH = 7.4): 6.3730984
• Log P: 6.3731027
• 摩尔折射率: 126.9592 cm^3
• 极化性: 51.79659 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 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