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

• ChemBase编号: 845185
• 分子式: C20H21F3N2O2
• 平均质量: 378.3881496
• 单一同位素质量: 378.15551258
• SMILES: N1(C(=O)CCN(Cc2c(OC(F)F)cccc2)CC1)Cc1c(F)cccc1
• Canonical SMILES: FC(Oc1ccccc1CN1CCC(=O)N(CC1)Cc1ccccc1F)F
• InChI: InChI=1S/C20H21F3N2O2/c21-17-7-3-1-5-15(17)14-25-12-11-24(10-9-19(25)26)13-16-6-2-4-8-18(16)27-20(22)23/h1-8,20H,9-14H2
• InChIKey: KMZJCILLXJPKKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7084324
• LogD (pH = 7.4): 3.6849692
• Log P: 3.7347853
• 摩尔折射率: 96.3324 cm^3
• 极化性: 36.47353 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.97
• LOG S: -2.75
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6