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

• ChemBase编号: 442272
• 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)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CCC1=O)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C23H23FN4O2/c24-20-6-2-19(3-7-20)17-28-15-14-27(13-10-22(28)29)16-18-4-8-21(9-5-18)30-23-25-11-1-12-26-23/h1-9,11-12H,10,13-17H2
• InChIKey: WGZKCDKMCMPXGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3922259
• LogD (pH = 7.4): 2.9530728
• Log P: 3.221261
• 摩尔折射率: 112.7114 cm^3
• 极化性: 43.01542 Å^3
• 极化表面积: 58.56 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: 3.85
• LOG S: -2.14
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6