4-benzyl-3-ethyl-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 454725
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)CCN(CC1CC)Cc1ccc(cc1)O)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C21H26N2O2/c1-2-19-16-22(14-18-8-10-20(24)11-9-18)13-12-21(25)23(19)15-17-6-4-3-5-7-17/h3-11,19,24H,2,12-16H2,1H3
• InChIKey: AKTAUOMKHYGYSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-(4-hydroxybenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 9.504271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0169065
• LogD (pH = 7.4): 2.774195
• Log P: 3.2970896
• 摩尔折射率: 100.5676 cm^3
• 极化性: 39.114586 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.77
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5