4-benzyl-3-ethyl-1-(4-hydroxybenzoyl)-1,4-diazepan-5-one

• ChemBase编号: 333075
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CCN(C(=O)c2ccc(cc2)O)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccc(cc1)O
• InChI: InChI=1S/C21H24N2O3/c1-2-18-15-22(21(26)17-8-10-19(24)11-9-17)13-12-20(25)23(18)14-16-6-4-3-5-7-16/h3-11,18,24H,2,12-15H2,1H3
• InChIKey: FZFOURLDMOVKBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(4-hydroxybenzoyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(4-hydroxybenzoyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-(4-hydroxybenzoyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 8.460595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8146517
• LogD (pH = 7.4): 2.7791464
• Log P: 2.815124
• 摩尔折射率: 100.8967 cm^3
• 极化性: 38.566353 Å^3
• 极化表面积: 60.85 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: 2.09
• LOG S: -2.98
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4