3-phenyl-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 120057
• 分子式: C18H17N
• 平均质量: 247.33428
• 单一同位素质量: 247.13609955
• SMILES: c12c([nH]c3c1cccc3)CCC(C2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H17N/c1-2-6-13(7-3-1)14-10-11-18-16(12-14)15-8-4-5-9-17(15)19-18/h1-9,14,19H,10-12H2
• InChIKey: VUSVQQBDPWCLNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 3-phenyl-2,3,4,9-tetrahydro-1H-carbazole
• 别名: 3-phenyl-2,3,4,9-tetrahydro-1H-carbazole

登记号

• PubChem SID: 162214410
• PubChem CID: 11586841

理论计算性质

• Acid pKa: 17.186815
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 4.709179
• LogD (pH = 7.4): 4.709179
• Log P: 4.709179
• 摩尔折射率: 79.3018 cm^3
• 极化性: 31.686562 Å^3
• 极化表面积: 15.79 Å^2
• 可自由旋转的化学键: 1
• 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