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

• ChemBase编号: 530352
• 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)N(Cc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1ccnc2)Cc1ccccn1
• InChI: InChI=1S/C21H18N4O3/c1-25(13-16-6-2-3-9-23-16)21(26)19-11-17(28-24-19)14-27-20-7-4-5-15-12-22-10-8-18(15)20/h2-12H,13-14H2,1H3
• InChIKey: CMTLIAHSVXHMNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-(pyridin-2-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8088856
• LogD (pH = 7.4): 1.8677258
• Log P: 1.8685138
• 摩尔折射率: 103.1799 cm^3
• 极化性: 40.245724 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.11
• LOG S: -1.85
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6