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

• ChemBase编号: 517691
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C20H17N3O4/c1-13-5-6-15(27-13)10-22-20(24)17-11-26-19(23-17)12-25-18-4-2-3-14-9-21-8-7-16(14)18/h2-9,11H,10,12H2,1H3,(H,22,24)
• InChIKey: BFFIHHAIBOYWPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.0305805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.72971
• LogD (pH = 7.4): 1.7707922
• Log P: 1.7713577
• 摩尔折射率: 97.2198 cm^3
• 极化性: 37.938602 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.82
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6