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

• ChemBase编号: 853310
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1nccc2)Cc1cccnc1
• InChI: InChI=1S/C21H18N4O3/c1-25(13-15-5-3-9-22-12-15)21(26)18-11-17(28-24-18)14-27-19-8-2-6-16-7-4-10-23-20(16)19/h2-12H,13-14H2,1H3
• InChIKey: RISZZJAXFXZJMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(pyridin-3-ylmethyl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(pyridin-3-ylmethyl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-(3-pyridinylmethyl)-5-[(8-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): 2.0996866
• LogD (pH = 7.4): 2.171871
• Log P: 2.1728923
• 摩尔折射率: 103.3301 cm^3
• 极化性: 40.252045 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: -3.52
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6