4-(1-methyl-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: 411399
• 分子式: C22H27F3N4O5
• 平均质量: 484.4687896
• 单一同位素质量: 484.19335464
• SMILES: N1=C(C(=O)N2CC(=O)N(CC(C2)OCc2ccc(OC(F)(F)F)cc2)C(C)C)CCC(=O)N1C
• Canonical SMILES: CN1N=C(CCC1=O)C(=O)N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C22H27F3N4O5/c1-14(2)29-11-17(33-13-15-4-6-16(7-5-15)34-22(23,24)25)10-28(12-20(29)31)21(32)18-8-9-19(30)27(3)26-18/h4-7,14,17H,8-13H2,1-3H3
• InChIKey: OYSLEAHIOIRDBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-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-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• 别名: 1-isopropyl-4-[(1-methyl-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: 18.405972
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.290007
• LogD (pH = 7.4): 2.2900074
• Log P: 2.2900074
• 摩尔折射率: 110.9698 cm^3
• 极化性: 43.53049 Å^3
• 极化表面积: 91.75 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: 0
• Log P: 5.0
• LOG S: -4.16
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 5