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

• ChemBase编号: 789887
• 分子式: C20H16N4O3
• 平均质量: 360.36604
• 单一同位素质量: 360.12224039
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)cccn2)NCc1ccncc1
• InChI: InChI=1S/C20H16N4O3/c25-20(23-11-14-5-8-21-9-6-14)18-12-27-19(24-18)13-26-16-3-4-17-15(10-16)2-1-7-22-17/h1-10,12H,11,13H2,(H,23,25)
• InChIKey: WHOGYHITHMMUHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-4-ylmethyl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(pyridin-4-ylmethyl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(4-pyridinylmethyl)-2-[(6-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.155663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5179518
• LogD (pH = 7.4): 1.6773994
• Log P: 1.6797276
• 摩尔折射率: 97.1503 cm^3
• 极化性: 38.400272 Å^3
• 极化表面积: 90.14 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: 2.06
• LOG S: -4.28
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6