N-(oxan-4-ylmethyl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 461998
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCC1CCOCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)NCC1CCOCC1
• InChI: InChI=1S/C20H21N3O4/c24-20(22-12-14-6-9-25-10-7-14)17-11-16(27-23-17)13-26-18-5-1-3-15-4-2-8-21-19(15)18/h1-5,8,11,14H,6-7,9-10,12-13H2,(H,22,24)
• InChIKey: IYKNCOBARPGYMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-4-ylmethyl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(oxan-4-ylmethyl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(8-quinolinyloxy)methyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.177152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8632705
• LogD (pH = 7.4): 1.8641843
• Log P: 1.8642024
• 摩尔折射率: 99.2712 cm^3
• 极化性: 38.89819 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: 1.85
• LOG S: -4.53
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6