4-{[4-(difluoromethoxy)phenyl]methyl}-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 525817
• 分子式: C20H23F2N3O3
• 平均质量: 391.4117264
• 单一同位素质量: 391.17074805
• SMILES: N1(C(=O)CN(CC(C1)OC)Cc1ccc(OC(F)F)cc1)Cc1cnccc1
• Canonical SMILES: COC1CN(Cc2ccc(cc2)OC(F)F)CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C20H23F2N3O3/c1-27-18-12-24(10-15-4-6-17(7-5-15)28-20(21)22)14-19(26)25(13-18)11-16-3-2-8-23-9-16/h2-9,18,20H,10-14H2,1H3
• InChIKey: HCLHYFIKMCCAFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(difluoromethoxy)phenyl]methyl}-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-{[4-(difluoromethoxy)phenyl]methyl}-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 4-[4-(difluoromethoxy)benzyl]-6-methoxy-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.99051785
• LogD (pH = 7.4): 2.0877268
• Log P: 2.1501896
• 摩尔折射率: 99.9734 cm^3
• 极化性: 38.436913 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -0.46
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5