6-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-methyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 791006
• 分子式: C19H18N4O5
• 平均质量: 382.37002
• 单一同位素质量: 382.1277197
• SMILES: c12c(noc2CCN(C(=O)C2=NN(C(=O)CC2)C)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N4O5/c1-22-17(24)5-3-13(20-22)19(25)23-7-6-14-12(9-23)18(21-28-14)11-2-4-15-16(8-11)27-10-26-15/h2,4,8H,3,5-7,9-10H2,1H3
• InChIKey: ILEUSSDXMMQVJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-methyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
• 别名: 6-{[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}-2-methyl-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.87789565
• LogD (pH = 7.4): 0.87789595
• Log P: 0.87789595
• 摩尔折射率: 97.5578 cm^3
• 极化性: 38.046936 Å^3
• 极化表面积: 97.47 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: 7
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.41
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 2