1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one

• ChemBase编号: 671186
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)CCc2ccc(cc2)O)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CCc1ccc(cc1)O)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c24-19-9-6-17(7-10-19)8-11-21(26)23-13-12-22(15-20(25)16-23)14-18-4-2-1-3-5-18/h1-7,9-10,20,24-25H,8,11-16H2
• InChIKey: ODBHJPDFQDZIRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
• 别名: 1-benzyl-4-[3-(4-hydroxyphenyl)propanoyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 9.512106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14630228
• LogD (pH = 7.4): 1.850147
• Log P: 2.19509
• 摩尔折射率: 102.1883 cm^3
• 极化性: 39.723087 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 2.06
• LOG S: -2.96
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5