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

• ChemBase编号: 335932
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(C(=O)N(C2CCOCC2)CC)nc(oc1)COc1c2c(cncc2)ccc1
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1cccc2c1ccnc2)C1CCOCC1
• InChI: InChI=1S/C21H23N3O4/c1-2-24(16-7-10-26-11-8-16)21(25)18-13-28-20(23-18)14-27-19-5-3-4-15-12-22-9-6-17(15)19/h3-6,9,12-13,16H,2,7-8,10-11,14H2,1H3
• InChIKey: YJTZMPCOUZFZKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[(isoquinolin-5-yloxy)methyl]-N-(oxan-4-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-ethyl-2-[(isoquinolin-5-yloxy)methyl]-N-(oxan-4-yl)-1,3-oxazole-4-carboxamide
• 别名: N-ethyl-2-[(isoquinolin-5-yloxy)methyl]-N-(tetrahydro-2H-pyran-4-yl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2870991
• LogD (pH = 7.4): 1.3281903
• Log P: 1.3287467
• 摩尔折射率: 103.1874 cm^3
• 极化性: 40.72548 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.07
• LOG S: -3.35
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6