4-benzyl-3-ethyl-1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 517574
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)c(=O)[nH]cnc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C19H22N4O3/c1-2-15-12-22(19(26)16-10-20-13-21-18(16)25)9-8-17(24)23(15)11-14-6-4-3-5-7-14/h3-7,10,13,15H,2,8-9,11-12H2,1H3,(H,20,21,25)
• InChIKey: BEYUORZUIUXMMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(4-oxo-3H-pyrimidine-5-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 9.153478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5172306
• LogD (pH = 7.4): 0.51059926
• Log P: 0.5173211
• 摩尔折射率: 96.5351 cm^3
• 极化性: 36.943115 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.88
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4