N-[phenyl(pyridin-4-yl)methyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 336380
• 分子式: C26H20N4O3
• 平均质量: 436.462
• 单一同位素质量: 436.15354052
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)cccn2)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C26H20N4O3/c31-26(29-25(18-5-2-1-3-6-18)19-10-13-27-14-11-19)24-16-22(33-30-24)17-32-21-8-9-23-20(15-21)7-4-12-28-23/h1-16,25H,17H2,(H,29,31)
• InChIKey: LOHRFQNQEMZTSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[phenyl(pyridin-4-yl)methyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[phenyl(pyridin-4-yl)methyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[phenyl(4-pyridinyl)methyl]-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.219757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5747972
• LogD (pH = 7.4): 3.7311835
• Log P: 3.7334564
• 摩尔折射率: 122.7162 cm^3
• 极化性: 47.997604 Å^3
• 极化表面积: 90.14 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: 3.42
• LOG S: -6.31
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7