6-[3-oxo-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 435646
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c26-21-12-10-18(23-24-21)11-13-22(27)25-14-17-8-4-5-9-19(17)28-20(15-25)16-6-2-1-3-7-16/h1-9,20H,10-15H2,(H,24,26)
• InChIKey: JJSAMRNRKYXNNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-oxo-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[3-oxo-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-[3-oxo-3-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propyl]-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2224505
• LogD (pH = 7.4): 2.2224767
• Log P: 2.2224898
• 摩尔折射率: 105.2659 cm^3
• 极化性: 40.69386 Å^3
• 极化表面积: 71.0 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: 2.64
• LOG S: -5.03
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 4