5-[(isoquinolin-5-yloxy)methyl]-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 490153
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCc1cc(no1)C(C)C
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C21H20N4O4/c1-13(2)18-8-15(28-24-18)11-23-21(26)19-9-16(29-25-19)12-27-20-5-3-4-14-10-22-7-6-17(14)20/h3-10,13H,11-12H2,1-2H3,(H,23,26)
• InChIKey: YXZJJOBRPKYSRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(isoquinolin-5-yloxy)methyl]-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(3-isopropyl-5-isoxazolyl)methyl]-5-[(5-isoquinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.888057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3985322
• LogD (pH = 7.4): 2.4399042
• Log P: 2.4404771
• 摩尔折射率: 106.0747 cm^3
• 极化性: 40.748405 Å^3
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.53
• LOG S: -5.51
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 6