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

• ChemBase编号: 505817
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C22H20N4O3/c1-2-19(15-6-9-23-10-7-15)25-22(27)20-12-17(29-26-20)14-28-21-5-3-4-16-13-24-11-8-18(16)21/h3-13,19H,2,14H2,1H3,(H,25,27)
• InChIKey: OPPXYYVDYQPUPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.246298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.35232
• LogD (pH = 7.4): 2.5003018
• Log P: 2.5024633
• 摩尔折射率: 107.7482 cm^3
• 极化性: 42.085514 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.86
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6