3-methyl-4-[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]-4H,5H,6H,7H-[1,2]oxazolo[5,4-b]pyridin-6-one

• ChemBase编号: 739276
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c12c(C(c3oc(c4nc5c(n4C)cccc5)cc3)CC(=O)N1)c(no2)C
• Canonical SMILES: O=C1Nc2onc(c2C(C1)c1ccc(o1)c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C19H16N4O3/c1-10-17-11(9-16(24)21-19(17)26-22-10)14-7-8-15(25-14)18-20-12-5-3-4-6-13(12)23(18)2/h3-8,11H,9H2,1-2H3,(H,21,24)
• InChIKey: TWQYMVIZJRZJCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]-4H,5H,6H,7H-[1,2]oxazolo[5,4-b]pyridin-6-one
• IUPAC传统名: 3-methyl-4-[5-(1-methyl-1,3-benzodiazol-2-yl)furan-2-yl]-4H,5H,7H-[1,2]oxazolo[5,4-b]pyridin-6-one
• 别名: 3-methyl-4-[5-(1-methyl-1H-benzimidazol-2-yl)-2-furyl]-4,7-dihydroisoxazolo[5,4-b]pyridin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 9.090022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9513615
• LogD (pH = 7.4): 1.9512072
• Log P: 1.959647
• 摩尔折射率: 105.3705 cm^3
• 极化性: 36.880783 Å^3
• 极化表面积: 86.09 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: 1
• Log P: 2.83
• LOG S: -4.16
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 2