N-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-9H-fluoren-9-amine

• ChemBase编号: 730972
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CNC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: Cc1ccc(n1C)c1nnc(o1)CNC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H20N4O/c1-14-11-12-19(26(14)2)22-25-24-20(27-22)13-23-21-17-9-5-3-7-15(17)16-8-4-6-10-18(16)21/h3-12,21,23H,13H2,1-2H3
• InChIKey: ZRPPRBPDDDKFPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-9H-fluoren-9-amine
• IUPAC传统名: N-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-9H-fluoren-9-amine
• 别名: N-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-9H-fluoren-9-amine

理论计算性质

JChem

• Acid pKa: 18.71319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1637924
• LogD (pH = 7.4): 3.1635537
• Log P: 3.2167866
• 摩尔折射率: 117.3165 cm^3
• 极化性: 42.01374 Å^3
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.84
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 4