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

• ChemBase编号: 710851
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c12c(noc2CCN(C(=O)[C@@H](C(C)C)O)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: CC([C@H](C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2)O)C
• InChI: InChI=1S/C21H22N2O3/c1-13(2)20(24)21(25)23-11-10-18-17(12-23)19(22-26-18)16-9-5-7-14-6-3-4-8-15(14)16/h3-9,13,20,24H,10-12H2,1-2H3/t20-/m1/s1
• InChIKey: JWLISGWQRWCFDI-HXUWFJFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.945577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8988342
• LogD (pH = 7.4): 2.898833
• Log P: 2.8988342
• 摩尔折射率: 100.0175 cm^3
• 极化性: 40.62111 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: 2.79
• LOG S: -4.14
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3