5-[(isoquinolin-5-yloxy)methyl]-N-[(6-methylpyridin-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 491896
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C21H18N4O3/c1-14-4-2-6-16(24-14)12-23-21(26)19-10-17(28-25-19)13-27-20-7-3-5-15-11-22-9-8-18(15)20/h2-11H,12-13H2,1H3,(H,23,26)
• InChIKey: IEAFEIXXUJDJOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(isoquinolin-5-yloxy)methyl]-N-[(6-methylpyridin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(isoquinolin-5-yloxy)methyl]-N-[(6-methylpyridin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(5-isoquinolinyloxy)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.046142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.647922
• LogD (pH = 7.4): 1.7744347
• Log P: 1.7762079
• 摩尔折射率: 102.8747 cm^3
• 极化性: 40.16955 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: 2.36
• LOG S: -5.38
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6