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

• ChemBase编号: 408845
• 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)N(Cc1cnccc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc2c1ccnc2)Cc1cccnc1
• InChI: InChI=1S/C21H18N4O3/c1-25(12-15-4-3-8-22-10-15)21(26)18-13-28-20(24-18)14-27-19-6-2-5-16-11-23-9-7-17(16)19/h2-11,13H,12,14H2,1H3
• InChIKey: WMIOZLIGZRKPHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4036318
• LogD (pH = 7.4): 1.5159873
• Log P: 1.5175533
• 摩尔折射率: 102.419 cm^3
• 极化性: 40.24048 Å^3
• 极化表面积: 81.35 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: 0
• Log P: -0.34
• LOG S: -1.65
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6