1-(4-fluorophenyl)-4-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane

• ChemBase编号: 393220
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: n1c(onc1COc1ccccc1)CN1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C21H23FN4O2/c22-17-7-9-18(10-8-17)26-12-4-11-25(13-14-26)15-21-23-20(24-28-21)16-27-19-5-2-1-3-6-19/h1-3,5-10H,4,11-16H2
• InChIKey: UYJWHZXODVFKJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(4-fluorophenyl)-4-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• 别名: 1-(4-fluorophenyl)-4-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.619435
• LogD (pH = 7.4): 3.8391054
• Log P: 3.9357748
• 摩尔折射率: 106.7607 cm^3
• 极化性: 39.798134 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.26
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6