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

• ChemBase编号: 746986
• 分子式: C17H14N6O3
• 平均质量: 350.33146
• 单一同位素质量: 350.11273834
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCc1nc[nH]n1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)NCc1n[nH]cn1
• InChI: InChI=1S/C17H14N6O3/c24-17(19-7-15-20-10-21-23-15)13-8-26-16(22-13)9-25-14-3-1-2-11-6-18-5-4-12(11)14/h1-6,8,10H,7,9H2,(H,19,24)(H,20,21,23)
• InChIKey: OFRHEDNYMICGDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.775382
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.62542474
• LogD (pH = 7.4): 0.64954245
• Log P: 0.66768867
• 摩尔折射率: 92.0514 cm^3
• 极化性: 35.26302 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: -0.83
• LOG S: -2.35
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 6