2-[(isoquinolin-5-yloxy)methyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 764232
• 分子式: C16H12F3N3O3
• 平均质量: 351.2799896
• 单一同位素质量: 351.08307592
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)NCC(F)(F)F
• InChI: InChI=1S/C16H12F3N3O3/c17-16(18,19)9-21-15(23)12-7-25-14(22-12)8-24-13-3-1-2-10-6-20-5-4-11(10)13/h1-7H,8-9H2,(H,21,23)
• InChIKey: SLPAUXPGGIGCBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(isoquinolin-5-yloxy)methyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(isoquinolin-5-yloxy)methyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(5-isoquinolinyloxy)methyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.104835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7005252
• LogD (pH = 7.4): 1.7416089
• Log P: 1.7421727
• 摩尔折射率: 80.5167 cm^3
• 极化性: 30.896912 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.72
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5