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

• ChemBase编号: 318147
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)N(Cc1nccnc1)C
• InChI: InChI=1S/C20H17N5O3/c1-25(11-15-10-21-8-9-22-15)20(26)16-12-28-18(24-16)13-27-17-6-2-4-14-5-3-7-23-19(14)17/h2-10,12H,11,13H2,1H3
• InChIKey: CAHDWKURORAPLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7662756
• LogD (pH = 7.4): 0.76719135
• Log P: 0.7672031
• 摩尔折射率: 99.3679 cm^3
• 极化性: 39.361988 Å^3
• 极化表面积: 94.24 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: 7
• 质子供体: 0
• Log P: -1.38
• LOG S: -2.07
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 6