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

• ChemBase编号: 518084
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)CCN(CC1CC)Cc1cc(c(cc1)O)C)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C22H28N2O2/c1-3-20-16-23(14-19-9-10-21(25)17(2)13-19)12-11-22(26)24(20)15-18-7-5-4-6-8-18/h4-10,13,20,25H,3,11-12,14-16H2,1-2H3
• InChIKey: RMGJXBFUWQAHJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.857962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4372083
• LogD (pH = 7.4): 3.2060156
• Log P: 3.8647346
• 摩尔折射率: 105.6088 cm^3
• 极化性: 40.88149 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: 3.6
• LOG S: -4.26
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5