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

• ChemBase编号: 842574
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N(Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)c1coc(n1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C23H21N3O3/c1-16-8-10-17(11-9-16)13-26(2)23(27)19-14-29-21(25-19)15-28-20-7-3-5-18-6-4-12-24-22(18)20/h3-12,14H,13,15H2,1-2H3
• InChIKey: OUKUWUMGLNOWGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6335728
• LogD (pH = 7.4): 3.6344857
• Log P: 3.6344974
• 摩尔折射率: 109.2451 cm^3
• 极化性: 42.914303 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: 3.32
• LOG S: -4.42
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6