N-methyl-N-(pyridin-2-ylmethyl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 593735
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)N(Cc1ccccn1)C
• InChI: InChI=1S/C21H18N4O3/c1-25(12-16-8-2-3-10-22-16)21(26)17-13-28-19(24-17)14-27-18-9-4-6-15-7-5-11-23-20(15)18/h2-11,13H,12,14H2,1H3
• InChIKey: LXSWPMZFYKPTOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(pyridin-2-ylmethyl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(pyridin-2-ylmethyl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-N-(2-pyridinylmethyl)-2-[(8-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9662651
• LogD (pH = 7.4): 1.9846363
• Log P: 1.9848754
• 摩尔折射率: 101.5248 cm^3
• 极化性: 40.248497 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: 1.32
• LOG S: -3.17
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6