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

• ChemBase编号: 609639
• 分子式: C19H18N6O3
• 平均质量: 378.38462
• 单一同位素质量: 378.14403847
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1noc(c1)COc1c2c(cncc2)ccc1)C
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C19H18N6O3/c1-11(18-22-12(2)23-24-18)21-19(26)16-8-14(28-25-16)10-27-17-5-3-4-13-9-20-7-6-15(13)17/h3-9,11H,10H2,1-2H3,(H,21,26)(H,22,23,24)
• InChIKey: CPYYBUIHDRKBMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.026645
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5596864
• LogD (pH = 7.4): 1.5919385
• Log P: 1.6023587
• 摩尔折射率: 102.2691 cm^3
• 极化性: 38.859814 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: -0.18
• LOG S: -3.12
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 6