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

• ChemBase编号: 366560
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCCc1ncccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NCCc1ccccn1
• InChI: InChI=1S/C21H18N4O3/c26-21(24-11-7-16-5-1-2-9-23-16)19-12-17(28-25-19)14-27-20-6-3-4-15-13-22-10-8-18(15)20/h1-6,8-10,12-13H,7,11,14H2,(H,24,26)
• InChIKey: ZHDZJIILASFWFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -5.29

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.175861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7959112
• LogD (pH = 7.4): 1.8806988
• Log P: 1.8818505
• 摩尔折射率: 102.9826 cm^3
• 极化性: 40.247353 Å^3
• 极化表面积: 90.14 Å^2