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

• ChemBase编号: 462047
• 分子式: C23H27FN4O4
• 平均质量: 442.4832832
• 单一同位素质量: 442.20163358
• SMILES: c1(nc(on1)CN1CCN(c2ccc(cc2)F)CCC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1ccc(c(c1OC)OC)c1noc(n1)CN1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H27FN4O4/c1-29-19-10-9-18(21(30-2)22(19)31-3)23-25-20(32-26-23)15-27-11-4-12-28(14-13-27)17-7-5-16(24)6-8-17/h5-10H,4,11-15H2,1-3H3
• InChIKey: FRDMIPCYAGKMPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8661633
• LogD (pH = 7.4): 3.4321396
• Log P: 3.7027225
• 摩尔折射率: 130.9749 cm^3
• 极化性: 45.546394 Å^3
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.4
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 4