1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 568649
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCN(CC(C1)O)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c24-16-19-8-6-17(7-9-19)12-21(26)23-11-10-22(14-20(25)15-23)13-18-4-2-1-3-5-18/h1-9,20,24-25H,10-16H2
• InChIKey: WLFJFXBYYCXDII-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-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: 1-benzyl-4-{[4-(hydroxymethyl)phenyl]acetyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.37989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.78052324
• LogD (pH = 7.4): 0.93188554
• Log P: 1.4253116
• 摩尔折射率: 102.4223 cm^3
• 极化性: 39.731426 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: 1.1
• LOG S: -2.72
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5