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

• ChemBase编号: 205060
• 分子式: C29H26FN3O
• 平均质量: 451.5346432
• 单一同位素质量: 451.20599069
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C(C)C)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1nc(c2ccc(cc2)C(C)C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C29H26FN3O/c1-18(2)20-10-12-21(13-11-20)27-28-24(23-8-3-4-9-25(23)32-28)17-26(33-27)29(34)31-15-14-19-6-5-7-22(30)16-19/h3-13,16-18,32H,14-15H2,1-2H3,(H,31,34)
• InChIKey: NBAVZINXGKCVLX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260970
• PubChem CID: 5575545

理论计算性质

• Acid pKa: 12.396376
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.7672954
• LogD (pH = 7.4): 6.7672973
• Log P: 6.767301
• 摩尔折射率: 133.4574 cm^3
• 极化性: 54.432827 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 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