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

• ChemBase编号: 741404
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)CCN(C(=O)c2n[nH]c(=O)cc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C19H22N4O3/c1-2-15-13-22(19(26)16-8-9-17(24)21-20-16)11-10-18(25)23(15)12-14-6-4-3-5-7-14/h3-9,15H,2,10-13H2,1H3,(H,21,24)
• InChIKey: VHCGEPKLVBTEPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 9.696421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1505326
• LogD (pH = 7.4): 1.1486183
• Log P: 1.1505572
• 摩尔折射率: 97.8339 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: 0.42
• LOG S: -2.14
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4