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

• ChemBase编号: 563884
• 分子式: C21H17N3O3
• 平均质量: 359.37798
• 单一同位素质量: 359.12699142
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)NCc1ccccc1
• InChI: InChI=1S/C21H17N3O3/c25-21(23-11-15-5-2-1-3-6-15)18-13-27-20(24-18)14-26-19-8-4-7-16-12-22-10-9-17(16)19/h1-10,12-13H,11,14H2,(H,23,25)
• InChIKey: LJOFXDUWYHYDIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.189582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.469902
• LogD (pH = 7.4): 2.510987
• Log P: 2.5115497
• 摩尔折射率: 99.6792 cm^3
• 极化性: 39.29927 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: 3.34
• LOG S: -4.84
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6