1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenoxy)ethan-1-one

• ChemBase编号: 626144
• 分子式: C20H22F2N2O3
• 平均质量: 376.3970864
• 单一同位素质量: 376.15984901
• SMILES: N1(C(=O)COc2c(cc(cc2)F)F)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)COc1ccc(cc1F)F)Cc1ccccc1
• InChI: InChI=1S/C20H22F2N2O3/c21-16-6-7-19(18(22)10-16)27-14-20(26)24-9-8-23(12-17(25)13-24)11-15-4-2-1-3-5-15/h1-7,10,17,25H,8-9,11-14H2
• InChIKey: KETCIEMJKIAGCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenoxy)ethan-1-one
• IUPAC传统名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenoxy)ethanone
• 别名: 1-benzyl-4-[(2,4-difluorophenoxy)acetyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.492677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09402648
• LogD (pH = 7.4): 1.7610754
• Log P: 2.160629
• 摩尔折射率: 97.2794 cm^3
• 极化性: 37.33452 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.72
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5