4-(2-oxo-2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 770010
• 分子式: C18H16N4O4
• 平均质量: 352.34404
• 单一同位素质量: 352.11715501
• SMILES: c12c(noc2CCN(C1)C(=O)Cc1c(=O)[nH][nH]c(=O)c1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C18H16N4O4/c23-15-8-12(18(25)20-19-15)9-16(24)22-7-6-14-13(10-22)17(21-26-14)11-4-2-1-3-5-11/h1-5,8H,6-7,9-10H2,(H,19,23)(H,20,25)
• InChIKey: ZKDPTJNMZNVZMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-oxo-2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-(2-oxo-2-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethyl)-1,2-dihydropyridazine-3,6-dione
• 别名: 4-[2-oxo-2-(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)ethyl]-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 9.81105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20041041
• LogD (pH = 7.4): -0.20188141
• Log P: -0.20039132
• 摩尔折射率: 93.0068 cm^3
• 极化性: 35.790077 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.28
• 极化表面积: 112.06 Å^2
• 可自由旋转的化学键: 3