1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,5-dimethylphenyl)ethan-1-one

• ChemBase编号: 396873
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)Cc2c(ccc(c2)C)C)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cc1cc(C)ccc1C)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-17-8-9-18(2)20(12-17)13-22(26)24-11-10-23(15-21(25)16-24)14-19-6-4-3-5-7-19/h3-9,12,21,25H,10-11,13-16H2,1-2H3
• InChIKey: FUJJVCCVRUCBRF-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-(2,5-dimethylphenyl)ethan-1-one
• IUPAC传统名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,5-dimethylphenyl)ethanone
• 别名: 1-benzyl-4-[(2,5-dimethylphenyl)acetyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0058869
• LogD (pH = 7.4): 2.7204638
• Log P: 3.219504
• 摩尔折射率: 105.6888 cm^3
• 极化性: 40.81879 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.5
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4