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

• ChemBase编号: 529629
• 分子式: C17H24F2N2O2
• 平均质量: 326.3814664
• 单一同位素质量: 326.18058446
• SMILES: N1(C(=O)CCN(Cc2c(OC(F)F)cccc2)CC1)CC(C)C
• Canonical SMILES: CC(CN1CCN(CCC1=O)Cc1ccccc1OC(F)F)C
• InChI: InChI=1S/C17H24F2N2O2/c1-13(2)11-21-10-9-20(8-7-16(21)22)12-14-5-3-4-6-15(14)23-17(18)19/h3-6,13,17H,7-12H2,1-2H3
• InChIKey: DDUQYXRPJMQASZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(difluoromethoxy)phenyl]methyl}-4-(2-methylpropyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-{[2-(difluoromethoxy)phenyl]methyl}-4-(2-methylpropyl)-1,4-diazepan-5-one
• 别名: 1-[2-(difluoromethoxy)benzyl]-4-isobutyl-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): 1.9902644
• LogD (pH = 7.4): 3.0494857
• Log P: 3.1119134
• 摩尔折射率: 85.2476 cm^3
• 极化性: 32.70647 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: 3.81
• LOG S: -1.78
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5