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

• ChemBase编号: 856574
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)CCN(C(=O)c2cc(c(cc2)C)C)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C23H28N2O2/c1-4-21-16-24(23(27)20-11-10-17(2)18(3)14-20)13-12-22(26)25(21)15-19-8-6-5-7-9-19/h5-11,14,21H,4,12-13,15-16H2,1-3H3
• InChIKey: OLLUJVZFECWAAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.145532
• LogD (pH = 7.4): 4.145532
• Log P: 4.145532
• 摩尔折射率: 108.9982 cm^3
• 极化性: 41.497112 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.74
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4