2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxylic acid

• ChemBase编号: 826196
• 分子式: C14H10N2O4
• 平均质量: 270.2402
• 单一同位素质量: 270.06405681
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C14H10N2O4/c17-14(18)11-7-20-13(16-11)8-19-12-3-1-2-9-6-15-5-4-10(9)12/h1-7H,8H2,(H,17,18)
• InChIKey: BWHCMSGGFHFXMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxylic acid
• IUPAC传统名: 2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxylic acid
• 别名: 2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8319452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15604109
• LogD (pH = 7.4): -1.7754267
• Log P: 0.5802254
• 摩尔折射率: 68.3477 cm^3
• 极化性: 27.379477 Å^3
• 极化表面积: 85.45 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: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.88
• 极化表面积: 85.45 Å^2
• 可自由旋转的化学键: 4