4-benzyl-3-ethyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 599277
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)CCN(Cc2n(ccn2)C)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C19H26N4O/c1-3-17-14-22(15-18-20-10-12-21(18)2)11-9-19(24)23(17)13-16-7-5-4-6-8-16/h4-8,10,12,17H,3,9,11,13-15H2,1-2H3
• InChIKey: DURVCHJMFNFACQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.82548857
• LogD (pH = 7.4): 1.8629991
• Log P: 1.9404663
• 摩尔折射率: 95.7652 cm^3
• 极化性: 37.075607 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.47
• LOG S: -3.69
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5