2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetic acid

• ChemBase编号: 715273
• 分子式: C20H18N2O3
• 平均质量: 334.36852
• 单一同位素质量: 334.13174245
• SMILES: c12c(noc1CCN(C2)CC(=O)O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: OC(=O)CN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H18N2O3/c23-19(24)13-22-11-10-18-17(12-22)20(21-25-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9H,10-13H2,(H,23,24)
• InChIKey: KTGJNAXKZSXFPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetic acid
• IUPAC传统名: [3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetic acid
• 别名: (3-biphenyl-4-yl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.871367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45907083
• LogD (pH = 7.4): 0.43265894
• Log P: 0.45912632
• 摩尔折射率: 95.3252 cm^3
• 极化性: 38.67051 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -6.25
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4