4-[(2-fluorophenyl)methyl]-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 323892
• 分子式: C23H23FN4O2
• 平均质量: 406.4527232
• 单一同位素质量: 406.18050422
• SMILES: N1(C(=O)CCN(Cc2ccc(Oc3ncccn3)cc2)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1F)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C23H23FN4O2/c24-21-5-2-1-4-19(21)17-28-15-14-27(13-10-22(28)29)16-18-6-8-20(9-7-18)30-23-25-11-3-12-26-23/h1-9,11-12H,10,13-17H2
• InChIKey: UHGWSMDMEJZCIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-(2-fluorobenzyl)-1-[4-(2-pyrimidinyloxy)benzyl]-1,4-diazepan-5-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -2.09
• 极化表面积: 58.56 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5215386
• LogD (pH = 7.4): 3.0097256
• Log P: 3.221261
• 摩尔折射率: 112.7114 cm^3
• 极化性: 43.015274 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6