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

• ChemBase编号: 207615
• 分子式: C26H20FN3O2
• 平均质量: 425.4543032
• 单一同位素质量: 425.15395512
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)F)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nc(c2ccc(cc2)F)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H20FN3O2/c1-32-19-12-6-16(7-13-19)15-28-26(31)23-14-21-20-4-2-3-5-22(20)29-25(21)24(30-23)17-8-10-18(27)11-9-17/h2-14,29H,15H2,1H3,(H,28,31)
• InChIKey: GPHGLZBKPGKNKV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263525
• PubChem CID: 5577334

理论计算性质

• Acid pKa: 12.392185
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.0759535
• LogD (pH = 7.4): 5.0759554
• Log P: 5.075959
• 摩尔折射率: 120.9748 cm^3
• 极化性: 49.600266 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