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

• ChemBase编号: 548755
• 分子式: C23H22N2O2
• 平均质量: 358.43298
• 单一同位素质量: 358.16812795
• SMILES: c12c(noc2CCN(C1)C(=O)C=C(C)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC(=CC(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C23H22N2O2/c1-16(2)14-22(26)25-13-12-21-20(15-25)23(24-27-21)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,14H,12-13,15H2,1-2H3
• InChIKey: WFPJUCZLZINOOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]but-2-en-1-one
• IUPAC传统名: 3-methyl-1-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]but-2-en-1-one
• 别名: 3-biphenyl-4-yl-5-(3-methylbut-2-enoyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3038597
• LogD (pH = 7.4): 4.3038607
• Log P: 4.3038607
• 摩尔折射率: 108.115 cm^3
• 极化性: 43.264328 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.96
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3