1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-phenyl-1,4-diazepane

• ChemBase编号: 647232
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: c1(nc(c(o1)C)CN1CCN(c2ccccc2)CCC1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1nc(c(o1)C)CN1CCCN(CC1)c1ccccc1)F
• InChI: InChI=1S/C22H23F2N3O/c1-16-21(25-22(28-16)19-14-17(23)8-9-20(19)24)15-26-10-5-11-27(13-12-26)18-6-3-2-4-7-18/h2-4,6-9,14H,5,10-13,15H2,1H3
• InChIKey: MQOVPFIKMISBHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8830492
• LogD (pH = 7.4): 3.6318636
• Log P: 4.2459407
• 摩尔折射率: 116.886 cm^3
• 极化性: 40.24764 Å^3
• 极化表面积: 32.51 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: 3
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.91
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4