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

• ChemBase编号: 835958
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCC1CCOCC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)NCC1CCOCC1
• InChI: InChI=1S/C20H21N3O4/c24-20(22-10-14-5-8-25-9-6-14)17-12-27-19(23-17)13-26-18-3-1-2-15-11-21-7-4-16(15)18/h1-4,7,11-12,14H,5-6,8-10,13H2,(H,22,24)
• InChIKey: YTXRJIWGEVLPBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.214313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1672158
• LogD (pH = 7.4): 1.2083012
• Log P: 1.2088634
• 摩尔折射率: 98.3601 cm^3
• 极化性: 38.886852 Å^3
• 极化表面积: 86.48 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: 1
• Log P: 0.23
• LOG S: -3.38
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6