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

• ChemBase编号: 347427
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: c12c(C(c3c(c4c(o3)ccc(c4)C)C)CC(=O)N1)c(no2)C
• Canonical SMILES: O=C1Nc2onc(c2C(C1)c1oc2c(c1C)cc(cc2)C)C
• InChI: InChI=1S/C17H16N2O3/c1-8-4-5-13-11(6-8)9(2)16(21-13)12-7-14(20)18-17-15(12)10(3)19-22-17/h4-6,12H,7H2,1-3H3,(H,18,20)
• InChIKey: AXIJLCSWWWYVKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.089996
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5505517
• LogD (pH = 7.4): 2.5423257
• Log P: 2.550662
• 摩尔折射率: 82.9943 cm^3
• 极化性: 31.560574 Å^3
• 极化表面积: 68.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.28
• 极化表面积: 68.27 Å^2
• 可自由旋转的化学键: 1