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

• ChemBase编号: 492870
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c12c(noc2CCN(C1)C(C(=O)O)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)C(N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C22H22N2O3/c1-15(22(25)26)24-13-12-19-18(14-24)21(23-27-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,15,20H,12-14H2,1H3,(H,25,26)
• InChIKey: SOEGNSMRXOIOAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6052376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99369735
• LogD (pH = 7.4): 0.9327306
• Log P: 0.9941837
• 摩尔折射率: 103.9016 cm^3
• 极化性: 39.52608 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: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -7.02
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5