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

• ChemBase编号: 477700
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: c12c(noc2CCN(C1)C(=O)C(CC(C)C)O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC(CC(C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)O)C
• InChI: InChI=1S/C24H26N2O3/c1-16(2)14-21(27)24(28)26-13-12-22-20(15-26)23(25-29-22)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,16,21,27H,12-15H2,1-2H3
• InChIKey: ANBRDFFIOYZMGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-methyl-1-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pentan-1-one
• IUPAC传统名: 2-hydroxy-4-methyl-1-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pentan-1-one
• 别名: 1-[3-(4-biphenylyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-4-methyl-1-oxo-2-pentanol

理论计算性质

JChem

• Acid pKa: 13.162541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9231975
• LogD (pH = 7.4): 3.923197
• Log P: 3.923198
• 摩尔折射率: 113.3815 cm^3
• 极化性: 45.918484 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.25
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5