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

• ChemBase编号: 553756
• 分子式: C24H20N2O3
• 平均质量: 384.4272
• 单一同位素质量: 384.14739251
• SMILES: c12c(noc2CCN(C(=O)[C@@H](c2ccccc2)O)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: O[C@@H](C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C24H20N2O3/c27-23(17-8-2-1-3-9-17)24(28)26-14-13-21-20(15-26)22(25-29-21)19-12-6-10-16-7-4-5-11-18(16)19/h1-12,23,27H,13-15H2/t23-/m1/s1
• InChIKey: DOUYKDFZDMRQTC-HSZRJFAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.379004
• LogD (pH = 7.4): 3.3790004
• Log P: 3.3790042
• 摩尔折射率: 110.8859 cm^3
• 极化性: 44.70575 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.97
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3