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

• ChemBase编号: 763910
• 分子式: C22H19N3O4
• 平均质量: 389.40396
• 单一同位素质量: 389.1375561
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1coc(n1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H19N3O4/c1-27-17-6-4-15(5-7-17)12-24-22(26)20-13-29-21(25-20)14-28-18-8-9-19-16(11-18)3-2-10-23-19/h2-11,13H,12,14H2,1H3,(H,24,26)
• InChIKey: JTRAMRKYXFFWGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(4-methoxybenzyl)-2-[(6-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.208517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6876369
• LogD (pH = 7.4): 2.7390223
• Log P: 2.7397287
• 摩尔折射率: 105.7704 cm^3
• 极化性: 41.816456 Å^3
• 极化表面积: 86.48 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: 1
• Log P: 3.47
• LOG S: -4.83
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6