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

• ChemBase编号: 618470
• 分子式: C20H22ClFN2O2
• 平均质量: 376.8522832
• 单一同位素质量: 376.13538385
• SMILES: N1(C(=O)Cc2c(F)cccc2Cl)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cc1c(F)cccc1Cl)Cc1ccccc1
• InChI: InChI=1S/C20H22ClFN2O2/c21-18-7-4-8-19(22)17(18)11-20(26)24-10-9-23(13-16(25)14-24)12-15-5-2-1-3-6-15/h1-8,16,25H,9-14H2
• InChIKey: HTMXHKKQHCSWOM-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-chloro-6-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone
• 别名: 1-benzyl-4-[(2-chloro-6-fluorophenyl)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): 0.8131819
• LogD (pH = 7.4): 2.5011833
• Log P: 2.939408
• 摩尔折射率: 100.6276 cm^3
• 极化性: 38.82145 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: 2.49
• LOG S: -4.07
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4