2-hydroxy-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 530833
• 分子式: C15H16N2O3
• 平均质量: 272.29914
• 单一同位素质量: 272.11609238
• SMILES: c12c(noc2CCN(C1)C(=O)C(O)C)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1)C(O)C
• InChI: InChI=1S/C15H16N2O3/c1-10(18)15(19)17-8-7-13-12(9-17)14(16-20-13)11-5-3-2-4-6-11/h2-6,10,18H,7-9H2,1H3
• InChIKey: CXOGVZZIKCSXRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 2-hydroxy-1-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: 1-oxo-1-(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.473468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0218621
• LogD (pH = 7.4): 1.021862
• Log P: 1.0218624
• 摩尔折射率: 74.5717 cm^3
• 极化性: 29.403795 Å^3
• 极化表面积: 66.57 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: 0.68
• LOG S: -1.77
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2