1-[(E)-2-(4-fluorophenyl)ethenyl]-9H-pyrido[3,4-b]indole

• ChemBase编号: 208415
• 分子式: C19H13FN2
• 平均质量: 288.3183232
• 单一同位素质量: 288.10627665
• SMILES: [nH]1c2c(c3c1cccc3)ccnc2/C=C/c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/c1nccc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C19H13FN2/c20-14-8-5-13(6-9-14)7-10-18-19-16(11-12-21-18)15-3-1-2-4-17(15)22-19/h1-12,22H/b10-7+
• InChIKey: LHFFBPNRYGCADA-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(E)-2-(4-fluorophenyl)ethenyl]-9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-[(E)-2-(4-fluorophenyl)ethenyl]-9H-pyrido[3,4-b]indole

登记号

• PubChem SID: 164264325
• PubChem CID: 6216606

理论计算性质

• Acid pKa: 13.240764
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.493817
• LogD (pH = 7.4): 4.5880604
• Log P: 4.5894175
• 摩尔折射率: 86.5394 cm^3
• 极化性: 35.0989 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 2
• 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