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

• ChemBase编号: 367369
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C17H15N3O3/c1-2-7-19-17(21)14-10-23-16(20-14)11-22-15-5-3-4-12-9-18-8-6-13(12)15/h2-6,8-10H,1,7,11H2,(H,19,21)
• InChIKey: XJTYMSOQXQDTOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.220141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4766788
• LogD (pH = 7.4): 1.5177642
• Log P: 1.5183264
• 摩尔折射率: 84.2293 cm^3
• 极化性: 33.14831 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.67
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6