1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-propoxypropan-1-one

• ChemBase编号: 719287
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c12c(noc2CCN(C1)C(=O)C(OCCC)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CCCOC(C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2)C
• InChI: InChI=1S/C22H24N2O3/c1-3-13-26-15(2)22(25)24-12-11-20-19(14-24)21(23-27-20)18-10-6-8-16-7-4-5-9-17(16)18/h4-10,15H,3,11-14H2,1-2H3
• InChIKey: AZCDAXWKZCFTNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-propoxypropan-1-one
• IUPAC传统名: 1-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-propoxypropan-1-one
• 别名: 3-(1-naphthyl)-5-(2-propoxypropanoyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5337958
• LogD (pH = 7.4): 3.533796
• Log P: 3.533796
• 摩尔折射率: 105.0457 cm^3
• 极化性: 42.54171 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.95
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5