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

• ChemBase编号: 600348
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)F)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cc1ccc(cc1F)F)Cc1ccccc1
• InChI: InChI=1S/C20H22F2N2O2/c21-17-7-6-16(19(22)11-17)10-20(26)24-9-8-23(13-18(25)14-24)12-15-4-2-1-3-5-15/h1-7,11,18,25H,8-10,12-14H2
• InChIKey: FVGJEILTGKHYJW-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-difluorophenyl)ethan-1-one
• IUPAC传统名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone
• 别名: 1-benzyl-4-[(2,4-difluorophenyl)acetyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31826726
• LogD (pH = 7.4): 2.017058
• Log P: 2.4780653
• 摩尔折射率: 96.0392 cm^3
• 极化性: 36.619125 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.42
• LOG S: -3.89
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4