6-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 844864
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: N1(C(=O)C2=NNC(=O)CC2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H21N3O4/c1-13-4-2-3-5-16(13)14-10-15-12-24(8-9-28-20(15)18(25)11-14)21(27)17-6-7-19(26)23-22-17/h2-5,10-11,25H,6-9,12H2,1H3,(H,23,26)
• InChIKey: VAFHDFRVBMBOJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[9-hydroxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 9.639888
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.430031
• LogD (pH = 7.4): 2.4275897
• Log P: 2.4300625
• 摩尔折射率: 104.043 cm^3
• 极化性: 40.730106 Å^3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.37
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 2