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

• ChemBase编号: 353621
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: N1(C(=O)C2=NNC(=O)CC2)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C19H18N4O4/c24-16-9-13(12-2-1-5-20-10-12)8-14-11-23(6-7-27-18(14)16)19(26)15-3-4-17(25)22-21-15/h1-2,5,8-10,24H,3-4,6-7,11H2,(H,22,25)
• InChIKey: CEMJDQYJZWDSBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[9-hydroxy-7-(pyridin-3-yl)-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-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-[(9-hydroxy-7-pyridin-3-yl-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: 9.597343
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.63956356
• LogD (pH = 7.4): 0.6954272
• Log P: 0.6989686
• 摩尔折射率: 96.8449 cm^3
• 极化性: 38.085453 Å^3
• 极化表面积: 104.12 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: 6
• 质子供体: 2
• Log P: -1.64
• LOG S: -1.78
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 2