1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,3-dimethylphenoxy)ethan-1-one

• ChemBase编号: 856652
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)COc2c(c(ccc2)C)C)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)COc1cccc(c1C)C)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-17-7-6-10-21(18(17)2)27-16-22(26)24-12-11-23(14-20(25)15-24)13-19-8-4-3-5-9-19/h3-10,20,25H,11-16H2,1-2H3
• InChIKey: DZTOHPXUPNDEGF-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-(2,3-dimethylphenoxy)ethan-1-one
• IUPAC传统名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,3-dimethylphenoxy)ethanone
• 别名: 1-benzyl-4-[(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.492715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8354654
• LogD (pH = 7.4): 2.5025144
• Log P: 2.902068
• 摩尔折射率: 106.929 cm^3
• 极化性: 41.48578 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.84
• LOG S: -4.31
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5