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

• ChemBase编号: 207500
• 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)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)c1nc(c2cccc(c2)Br)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H20BrN3O2/c1-32-23-12-5-2-7-17(23)15-28-26(31)22-14-20-19-10-3-4-11-21(19)29-25(20)24(30-22)16-8-6-9-18(27)13-16/h2-14,29H,15H2,1H3,(H,28,31)
• InChIKey: MSIDJTNDBAEMGI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263410
• PubChem CID: 5577255

理论计算性质

• Acid pKa: 12.356535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.702009
• LogD (pH = 7.4): 5.702006
• Log P: 5.70201
• 摩尔折射率: 128.3812 cm^3
• 极化性: 52.533764 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