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

• ChemBase编号: 844109
• 分子式: C18H16N6O3
• 平均质量: 364.35804
• 单一同位素质量: 364.1283884
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H16N6O3/c1-11-21-17(23-22-11)9-20-18(25)15-7-13(27-24-15)10-26-16-4-2-3-12-8-19-6-5-14(12)16/h2-8H,9-10H2,1H3,(H,20,25)(H,21,22,23)
• InChIKey: BHRLRQAEEUMCFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.044619
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.035148
• LogD (pH = 7.4): 1.0678372
• Log P: 1.077863
• 摩尔折射率: 97.7752 cm^3
• 极化性: 37.02468 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: -0.52
• LOG S: -2.71
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 6