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

• ChemBase编号: 735956
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1coc(n1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C17H17N3O3/c1-11(2)19-17(21)14-9-23-16(20-14)10-22-15-5-3-4-12-8-18-7-6-13(12)15/h3-9,11H,10H2,1-2H3,(H,19,21)
• InChIKey: AJJXBDMIPGDIMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.343861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.518812
• LogD (pH = 7.4): 1.5598989
• Log P: 1.5604595
• 摩尔折射率: 84.234 cm^3
• 极化性: 33.390667 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.75
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4