{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}[(5-fluoro-1H-indol-2-yl)methyl]methylamine

• ChemBase编号: 392835
• 分子式: C26H23FN4O
• 平均质量: 426.4854232
• 单一同位素质量: 426.1855896
• SMILES: c1(nc(on1)CN(Cc1[nH]c2c(c1)cc(cc2)F)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1cc2c([nH]1)ccc(c2)F)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H23FN4O/c1-31(16-22-15-20-14-21(27)12-13-23(20)28-22)17-24-29-26(30-32-24)25(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,25,28H,16-17H2,1H3
• InChIKey: BGHPJCBBTOONML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}[(5-fluoro-1H-indol-2-yl)methyl]methylamine
• IUPAC传统名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}[(5-fluoro-1H-indol-2-yl)methyl]methylamine
• 别名: 1-[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.733386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0005
• LogD (pH = 7.4): 5.7455277
• Log P: 5.7715673
• 摩尔折射率: 124.3526 cm^3
• 极化性: 47.87955 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -5.93
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7