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

• ChemBase编号: 847860
• 分子式: C20H17ClN2O3
• 平均质量: 368.81358
• 单一同位素质量: 368.09277009
• SMILES: c12c(noc1CCN(C2)Cc1c(C(=O)O)cccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C20H17ClN2O3/c21-15-7-5-13(6-8-15)19-17-12-23(10-9-18(17)26-22-19)11-14-3-1-2-4-16(14)20(24)25/h1-8H,9-12H2,(H,24,25)
• InChIKey: VVPMRTKWVUIVIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2433622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3070664
• LogD (pH = 7.4): 1.2459198
• Log P: 1.3065108
• 摩尔折射率: 100.778 cm^3
• 极化性: 39.122234 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: 3.21
• LOG S: -4.63
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4