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

• ChemBase编号: 723488
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(=O)N(CC(C1)OCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2)CN(CC1=O)C(=O)C1=NNC(=O)CC1)C
• InChI: InChI=1S/C21H28N4O4/c1-15(2)10-24-11-17(29-14-16-6-4-3-5-7-16)12-25(13-20(24)27)21(28)18-8-9-19(26)23-22-18/h3-7,15,17H,8-14H2,1-2H3,(H,23,26)
• InChIKey: NRWRJCOOQURRLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-(2-methylpropyl)-4-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-1-(2-methylpropyl)-4-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-1-isobutyl-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): 1.1061395
• LogD (pH = 7.4): 1.1061177
• Log P: 1.1061398
• 摩尔折射率: 107.5796 cm^3
• 极化性: 41.5754 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.92
• LOG S: -3.16
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 5