1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-4-phenylbutane-1,2-dione

• ChemBase编号: 497694
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)C(=O)CCc2ccccc2)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C(=O)CCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c25-20-16-23(15-19-9-5-2-6-10-19)13-14-24(17-20)22(27)21(26)12-11-18-7-3-1-4-8-18/h1-10,20,25H,11-17H2
• InChIKey: BEKLKLYSEXRKEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-4-phenylbutane-1,2-dione
• IUPAC传统名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-4-phenylbutane-1,2-dione
• 别名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-1-oxo-4-phenyl-2-butanone

理论计算性质

JChem

• Acid pKa: 14.495889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5969493
• LogD (pH = 7.4): 2.8268073
• Log P: 2.9264498
• 摩尔折射率: 105.5534 cm^3
• 极化性: 41.034534 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.28
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6