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

• ChemBase编号: 396291
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: n1c(noc1CN1CCN(c2ccc(cc2)F)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN4O2/c1-27-19-9-3-16(4-10-19)21-23-20(28-24-21)15-25-11-2-12-26(14-13-25)18-7-5-17(22)6-8-18/h3-10H,2,11-15H2,1H3
• InChIKey: KUWHPNRSSOSKSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(4-fluorophenyl)-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• 别名: 1-(4-fluorophenyl)-4-{[3-(4-methoxyphenyl)-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): 2.1939576
• LogD (pH = 7.4): 3.7922783
• Log P: 4.0948906
• 摩尔折射率: 118.0485 cm^3
• 极化性: 40.46835 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4