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

• ChemBase编号: 752070
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)CCN(Cc2c(nc[nH]2)C)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H26N4O/c1-3-17-12-22(13-18-15(2)20-14-21-18)10-9-19(24)23(17)11-16-7-5-4-6-8-16/h4-8,14,17H,3,9-13H2,1-2H3,(H,20,21)
• InChIKey: PGLMFKHMAIWBIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3577996
• LogD (pH = 7.4): 1.3426821
• Log P: 1.694995
• 摩尔折射率: 96.0105 cm^3
• 极化性: 37.079876 Å^3
• 极化表面积: 52.23 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: 1.96
• LOG S: -3.25
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5