2-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}benzoic acid

• ChemBase编号: 853274
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c12c(noc1CCN(C2)Cc1c(C(=O)O)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C21H20N2O4/c1-26-16-7-4-6-14(11-16)20-18-13-23(10-9-19(18)27-22-20)12-15-5-2-3-8-17(15)21(24)25/h2-8,11H,9-10,12-13H2,1H3,(H,24,25)
• InChIKey: WLXGSWPIBYQVKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}benzoic acid
• 别名: 2-{[3-(3-methoxyphenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2432775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54531
• LogD (pH = 7.4): 0.48439175
• Log P: 0.54476184
• 摩尔折射率: 102.4364 cm^3
• 极化性: 39.77433 Å^3
• 极化表面积: 75.8 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: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.91
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5