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

• ChemBase编号: 670139
• 分子式: C18H16N2O3
• 平均质量: 308.33124
• 单一同位素质量: 308.11609238
• SMILES: c12c(C(c3c4c(c(cc3)OC)cccc4)CC(=O)N1)c(no2)C
• Canonical SMILES: COc1ccc(c2c1cccc2)C1CC(=O)Nc2c1c(C)no2
• InChI: InChI=1S/C18H16N2O3/c1-10-17-14(9-16(21)19-18(17)23-20-10)12-7-8-15(22-2)13-6-4-3-5-11(12)13/h3-8,14H,9H2,1-2H3,(H,19,21)
• InChIKey: FCPKUSREEZUJFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.095172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3543448
• LogD (pH = 7.4): 2.3462152
• Log P: 2.354454
• 摩尔折射率: 87.0297 cm^3
• 极化性: 33.675453 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.01
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 2