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

• ChemBase编号: 361774
• 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)N(Cc1ncccc1)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)cccn2)N(Cc1ccccn1)C
• InChI: InChI=1S/C21H18N4O3/c1-25(13-16-6-2-3-9-22-16)21(26)20-12-18(28-24-20)14-27-17-7-8-19-15(11-17)5-4-10-23-19/h2-12H,13-14H2,1H3
• InChIKey: IWBLCBBXEBSQCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1843007
• LogD (pH = 7.4): 2.2534323
• Log P: 2.2543643
• 摩尔折射率: 102.8079 cm^3
• 极化性: 40.246403 Å^3
• 极化表面积: 81.35 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: 0
• Log P: 1.75
• LOG S: -4.01
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6