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

• ChemBase编号: 208036
• 分子式: C26H18FN3O3
• 平均质量: 439.4378232
• 单一同位素质量: 439.13321967
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H18FN3O3/c27-17-8-5-15(6-9-17)13-28-26(31)21-12-19-18-3-1-2-4-20(18)29-25(19)24(30-21)16-7-10-22-23(11-16)33-14-32-22/h1-12,29H,13-14H2,(H,28,31)
• InChIKey: QVESEVQLITUPES-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263946
• PubChem CID: 5577693

理论计算性质

• Acid pKa: 12.373935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.856859
• LogD (pH = 7.4): 4.85686
• Log P: 4.856864
• 摩尔折射率: 120.2785 cm^3
• 极化性: 49.5035 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds