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

• ChemBase编号: 718267
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C17H17N3O4/c1-22-8-7-19-17(21)14-10-24-16(20-14)11-23-15-4-2-3-12-9-18-6-5-13(12)15/h2-6,9-10H,7-8,11H2,1H3,(H,19,21)
• InChIKey: AGDKXZLCLKTNPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(isoquinolin-5-yloxy)methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(isoquinolin-5-yloxy)methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(isoquinolin-5-yloxy)methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.188338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6984535
• LogD (pH = 7.4): 0.73953843
• Log P: 0.74010104
• 摩尔折射率: 86.1101 cm^3
• 极化性: 34.096333 Å^3
• 极化表面积: 86.48 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: -0.19
• LOG S: -2.73
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7