1-(2H-1,3-benzodioxol-5-yl)-N-[2-(2-fluorophenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 212750
• 分子式: C27H20FN3O3
• 平均质量: 453.4644032
• 单一同位素质量: 453.14886974
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NCCc1ccccc1F
• InChI: InChI=1S/C27H20FN3O3/c28-20-7-3-1-5-16(20)11-12-29-27(32)22-14-19-18-6-2-4-8-21(18)30-26(19)25(31-22)17-9-10-23-24(13-17)34-15-33-23/h1-10,13-14,30H,11-12,15H2,(H,29,32)
• InChIKey: FPIQOBLMYXUERM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-N-[2-(2-fluorophenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-N-[2-(2-fluorophenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164268660
• PubChem CID: 6235931

理论计算性质

• Acid pKa: 12.377144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.14552
• LogD (pH = 7.4): 5.145521
• Log P: 5.1455255
• 摩尔折射率: 125.0335 cm^3
• 极化性: 51.350906 Å^3
• 极化表面积: 76.24 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