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

• ChemBase编号: 440645
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NCCc1ccncc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)cccn2)NCCc1ccncc1
• InChI: InChI=1S/C21H18N4O3/c26-21(24-11-7-15-5-9-22-10-6-15)20-13-18(28-25-20)14-27-17-3-4-19-16(12-17)2-1-8-23-19/h1-6,8-10,12-13H,7,11,14H2,(H,24,26)
• InChIKey: NWHPLGJZDGCREQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0692046
• LogD (pH = 7.4): 2.2354302
• Log P: 2.2378774
• 摩尔折射率: 103.1884 cm^3
• 极化性: 40.247375 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: 2.2
• LOG S: -5.2
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7