2-(4-acetylphenoxy)-1-(4-phenyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 791221
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)CCN(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H24N2O3/c1-17(24)18-8-10-20(11-9-18)26-16-21(25)23-13-5-12-22(14-15-23)19-6-3-2-4-7-19/h2-4,6-11H,5,12-16H2,1H3
• InChIKey: QIAWCAADYNQQLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-1-(4-phenyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-acetylphenoxy)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone
• 别名: 1-{4-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethoxy]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.092318
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2062612
• LogD (pH = 7.4): 2.288656
• Log P: 2.2898145
• 摩尔折射率: 102.0382 cm^3
• 极化性: 38.84285 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.76
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5