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

• ChemBase编号: 669845
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)N(Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)c1noc(c1)COc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C23H21N3O3/c1-16-5-7-17(8-6-16)14-26(2)23(27)22-13-20(29-25-22)15-28-19-9-10-21-18(12-19)4-3-11-24-21/h3-13H,14-15H2,1-2H3
• InChIKey: FRUNUPYZDOIYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methylphenyl)methyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methylphenyl)methyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-(4-methylbenzyl)-5-[(quinolin-6-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8516083
• LogD (pH = 7.4): 3.9032817
• Log P: 3.9039862
• 摩尔折射率: 110.5282 cm^3
• 极化性: 42.912178 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.85
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6