4-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one

• ChemBase编号: 641280
• 分子式: C21H25F3N4O5
• 平均质量: 470.4422096
• 单一同位素质量: 470.17770458
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(=O)N(CC(C1)OCc1ccc(OC(F)(F)F)cc1)C(C)C
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C21H25F3N4O5/c1-13(2)28-10-16(32-12-14-3-5-15(6-4-14)33-21(22,23)24)9-27(11-19(28)30)20(31)17-7-8-18(29)26-25-17/h3-6,13,16H,7-12H2,1-2H3,(H,26,29)
• InChIKey: KINDSINCFBIGED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• IUPAC传统名: 1-isopropyl-4-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• 别名: 1-isopropyl-4-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-6-{[4-(trifluoromethoxy)benzyl]oxy}-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 11.642145
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.066331
• LogD (pH = 7.4): 2.0663092
• Log P: 2.0663311
• 摩尔折射率: 106.0731 cm^3
• 极化性: 41.719997 Å^3
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.33
• LOG S: -3.67
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 5