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

• ChemBase编号: 617615
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C20H17N3O4/c1-13-5-6-15(26-13)11-22-20(24)18-9-16(27-23-18)12-25-19-4-2-3-14-10-21-8-7-17(14)19/h2-10H,11-12H2,1H3,(H,22,24)
• InChIKey: LUOIVMYNFRXRRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.998138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9989036
• LogD (pH = 7.4): 2.040276
• Log P: 2.0408463
• 摩尔折射率: 98.5029 cm^3
• 极化性: 37.94287 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: 3.03
• LOG S: -5.22
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6