1-{4-[3-(4-hydroxyphenyl)benzoyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 793056
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C(=O)(N1CCN(C(=O)C)CCC1)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C20H22N2O3/c1-15(23)21-10-3-11-22(13-12-21)20(25)18-5-2-4-17(14-18)16-6-8-19(24)9-7-16/h2,4-9,14,24H,3,10-13H2,1H3
• InChIKey: VXHDGACOOOQTPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-hydroxyphenyl)benzoyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(4-hydroxyphenyl)benzoyl]-1,4-diazepan-1-yl}ethanone
• 别名: 3'-[(4-acetyl-1,4-diazepan-1-yl)carbonyl]biphenyl-4-ol

理论计算性质

JChem

• Acid pKa: 9.86173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.748853
• LogD (pH = 7.4): 1.7473835
• Log P: 1.7488719
• 摩尔折射率: 97.2336 cm^3
• 极化性: 38.077606 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.03
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2