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

• ChemBase编号: 207109
• 分子式: C25H18FN3O
• 平均质量: 395.4283232
• 单一同位素质量: 395.14339043
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccccc1)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C25H18FN3O/c26-18-12-10-16(11-13-18)15-27-25(30)22-14-20-19-8-4-5-9-21(19)28-24(20)23(29-22)17-6-2-1-3-7-17/h1-14,28H,15H2,(H,27,30)
• InChIKey: QAVJSJFMPKUINE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263019
• PubChem CID: 5576846

理论计算性质

• Acid pKa: 12.374697
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.2336254
• LogD (pH = 7.4): 5.2336264
• Log P: 5.2336307
• 摩尔折射率: 114.5116 cm^3
• 极化性: 47.126892 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 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