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

• ChemBase编号: 510249
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCc1ncccc1C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)NCc1ncccc1C
• InChI: InChI=1S/C21H18N4O3/c1-14-4-3-8-23-17(14)11-24-21(26)18-12-28-20(25-18)13-27-19-6-2-5-15-10-22-9-7-16(15)19/h2-10,12H,11,13H2,1H3,(H,24,26)
• InChIKey: YTJUIHYOIIFTRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.08579
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7892152
• LogD (pH = 7.4): 1.887423
• Log P: 1.8887705
• 摩尔折射率: 102.0413 cm^3
• 极化性: 40.1652 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.75
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6