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

• ChemBase编号: 206870
• 分子式: C21H18FN3O
• 平均质量: 347.3855232
• 单一同位素质量: 347.14339043
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCc1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H18FN3O/c1-13-20-17(16-7-2-3-8-18(16)25-20)12-19(24-13)21(26)23-10-9-14-5-4-6-15(22)11-14/h2-8,11-12,25H,9-10H2,1H3,(H,23,26)
• InChIKey: NZSXQNMUPYTCKI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262780
• PubChem CID: 5576659

理论计算性质

• Acid pKa: 12.919508
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6205037
• LogD (pH = 7.4): 3.6205842
• Log P: 3.6205864
• 摩尔折射率: 99.0939 cm^3
• 极化性: 39.697746 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds