4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-3-methyl-4H,5H,6H,7H-[1,2]oxazolo[5,4-b]pyridin-6-one

• ChemBase编号: 524152
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c12c(C(c3cc(Cn4nccc4)c(cc3)OC)CC(=O)N1)c(no2)C
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)C1CC(=O)Nc2c1c(C)no2
• InChI: InChI=1S/C18H18N4O3/c1-11-17-14(9-16(23)20-18(17)25-21-11)12-4-5-15(24-2)13(8-12)10-22-7-3-6-19-22/h3-8,14H,9-10H2,1-2H3,(H,20,23)
• InChIKey: TZUVGILKZOZGFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-3-methyl-4H,5H,6H,7H-[1,2]oxazolo[5,4-b]pyridin-6-one
• IUPAC传统名: 4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-3-methyl-4H,5H,7H-[1,2]oxazolo[5,4-b]pyridin-6-one
• 别名: 4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-3-methyl-4,7-dihydroisoxazolo[5,4-b]pyridin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 9.09522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5170783
• LogD (pH = 7.4): 1.5090711
• Log P: 1.5173104
• 摩尔折射率: 104.0955 cm^3
• 极化性: 34.3759 Å^3
• 极化表面积: 82.18 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.79
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 4