1-benzyl-6-hydroxy-4-(3-phenylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 357282
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)CN(CC(C1)O)CCCc1ccccc1)Cc1ccccc1
• Canonical SMILES: OC1CN(CCCc2ccccc2)CC(=O)N(C1)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c24-20-15-22(13-7-12-18-8-3-1-4-9-18)17-21(25)23(16-20)14-19-10-5-2-6-11-19/h1-6,8-11,20,24H,7,12-17H2
• InChIKey: YKKGUAVDPYIZRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-6-hydroxy-4-(3-phenylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-benzyl-6-hydroxy-4-(3-phenylpropyl)-1,4-diazepan-2-one
• 别名: 1-benzyl-6-hydroxy-4-(3-phenylpropyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.495818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67389077
• LogD (pH = 7.4): 2.320947
• Log P: 2.6888785
• 摩尔折射率: 100.263 cm^3
• 极化性: 39.05604 Å^3
• 极化表面积: 43.78 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 4.11
• LOG S: -2.23
• 极化表面积: 43.78 Å^2