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

• ChemBase编号: 777670
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NC1(CC1)CCC
• Canonical SMILES: CCCC1(CC1)NC(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C20H21N3O3/c1-2-7-20(8-9-20)23-19(24)16-12-26-18(22-16)13-25-17-5-3-4-14-11-21-10-6-15(14)17/h3-6,10-12H,2,7-9,13H2,1H3,(H,23,24)
• InChIKey: JRXCEJMDKBXVDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.460928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4586613
• LogD (pH = 7.4): 2.4997492
• Log P: 2.5003088
• 摩尔折射率: 96.041 cm^3
• 极化性: 38.18559 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.27
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7