2-(2,4-difluorophenoxy)-1-[4-(dimethylamino)azepan-1-yl]ethan-1-one

• ChemBase编号: 769493
• 分子式: C16H22F2N2O2
• 平均质量: 312.3548864
• 单一同位素质量: 312.16493439
• SMILES: N1(C(=O)COc2c(cc(cc2)F)F)CCC(N(C)C)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C16H22F2N2O2/c1-19(2)13-4-3-8-20(9-7-13)16(21)11-22-15-6-5-12(17)10-14(15)18/h5-6,10,13H,3-4,7-9,11H2,1-2H3
• InChIKey: GLRYFGFDAQPRAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-1-[4-(dimethylamino)azepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-difluorophenoxy)-1-[4-(dimethylamino)azepan-1-yl]ethanone
• 别名: 1-[(2,4-difluorophenoxy)acetyl]-N,N-dimethyl-4-azepanamine

理论计算性质

JChem

• Acid pKa: 16.581322
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6732322
• LogD (pH = 7.4): -0.6013384
• Log P: 1.76354
• 摩尔折射率: 80.7499 cm^3
• 极化性: 30.816957 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.05
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4