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

• ChemBase编号: 736929
• 分子式: C23H22N2O2
• 平均质量: 358.43298
• 单一同位素质量: 358.16812795
• SMILES: c12c(noc1CCN(C2)C(=O)CCC=C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: C=CCCC(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H22N2O2/c1-2-3-9-22(26)25-15-14-21-20(16-25)23(24-27-21)19-12-10-18(11-13-19)17-7-5-4-6-8-17/h2,4-8,10-13H,1,3,9,14-16H2
• InChIKey: YTPWZIMMLBPJRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pent-4-en-1-one
• IUPAC传统名: 1-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pent-4-en-1-one
• 别名: 3-(4-biphenylyl)-5-(4-pentenoyl)-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): 4.203256
• LogD (pH = 7.4): 4.2032566
• Log P: 4.2032566
• 摩尔折射率: 107.3848 cm^3
• 极化性: 43.26433 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.22
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5