6-(benzyloxy)-1-cyclohexyl-4-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 380721
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(=O)N(CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CC(OCc2ccccc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C23H30N4O4/c28-21-12-11-20(24-25-21)23(30)26-13-19(31-16-17-7-3-1-4-8-17)14-27(22(29)15-26)18-9-5-2-6-10-18/h1,3-4,7-8,18-19H,2,5-6,9-16H2,(H,25,28)
• InChIKey: QJKVJXKSBPWAKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-cyclohexyl-4-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-1-cyclohexyl-4-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-1-cyclohexyl-4-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 11.642145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6611068
• LogD (pH = 7.4): 1.6610851
• Log P: 1.6611072
• 摩尔折射率: 114.8496 cm^3
• 极化性: 44.525867 Å^3
• 极化表面积: 91.31 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: 5
• 质子供体: 1
• Log P: 4.25
• LOG S: -3.69
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 5