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

• ChemBase编号: 851469
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c12c(noc2CCN(C(=O)[C@@H](C(C)C)O)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC([C@H](C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)O)C
• InChI: InChI=1S/C23H24N2O3/c1-15(2)22(26)23(27)25-13-12-20-19(14-25)21(24-28-20)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15,22,26H,12-14H2,1-2H3/t22-/m1/s1
• InChIKey: JCDVQAUTADMFIY-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-hydroxy-3-methyl-1-[3-(4-phenylphenyl)-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-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butan-1-one
• 别名: (2R)-1-(3-biphenyl-4-yl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)-3-methyl-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): 3.5565827
• LogD (pH = 7.4): 3.5565817
• Log P: 3.556583
• 摩尔折射率: 108.7035 cm^3
• 极化性: 44.072384 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.7
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4