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

• ChemBase编号: 535435
• 分子式: C19H18N6O3
• 平均质量: 378.38462
• 单一同位素质量: 378.14403847
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C19H18N6O3/c1-11(18-22-12(2)24-25-18)21-19(26)15-9-28-17(23-15)10-27-16-5-3-4-13-8-20-7-6-14(13)16/h3-9,11H,10H2,1-2H3,(H,21,26)(H,22,24,25)
• InChIKey: HEYXPEAJWHXEBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.026673
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3876753
• LogD (pH = 7.4): 1.4196354
• Log P: 1.4300508
• 摩尔折射率: 100.986 cm^3
• 极化性: 38.855568 Å^3
• 极化表面积: 118.82 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: 7
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.91
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 6