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

• ChemBase编号: 417058
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: c12c(noc2CCN(C1)C(=O)C(O)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1cccc2c1cccc2)C(O)C
• InChI: InChI=1S/C19H18N2O3/c1-12(22)19(23)21-10-9-17-16(11-21)18(20-24-17)15-8-4-6-13-5-2-3-7-14(13)15/h2-8,12,22H,9-11H2,1H3
• InChIKey: REJJEAFMFPANFY-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.011339
• LogD (pH = 7.4): 2.0113387
• Log P: 2.0113392
• 摩尔折射率: 91.0219 cm^3
• 极化性: 36.93006 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: 1.92
• LOG S: -3.19
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2