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

• ChemBase编号: 635087
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc2c(c1)cccn2)Cc1ccncc1
• InChI: InChI=1S/C22H20N4O3/c1-2-26(14-16-7-10-23-11-8-16)22(27)21-13-19(29-25-21)15-28-18-5-6-20-17(12-18)4-3-9-24-20/h3-13H,2,14-15H2,1H3
• InChIKey: ODDKRGFSIPXIHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(pyridin-4-ylmethyl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-(pyridin-4-ylmethyl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-ethyl-N-(4-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): 2.3677218
• LogD (pH = 7.4): 2.5273762
• Log P: 2.5297003
• 摩尔折射率: 108.0787 cm^3
• 极化性: 42.08658 Å^3
• 极化表面积: 81.35 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: 0
• Log P: 2.27
• LOG S: -3.85
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6