N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 683357
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1noc(c1)c1ccccc1)ccc2
• InChI: InChI=1S/C22H19N3O3/c1-15-10-11-17-8-5-9-19(21(17)24-15)27-13-12-23-22(26)18-14-20(28-25-18)16-6-3-2-4-7-16/h2-11,14H,12-13H2,1H3,(H,23,26)
• InChIKey: LHZNACMMDCNRSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.72201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2943568
• LogD (pH = 7.4): 3.2982075
• Log P: 3.2982588
• 摩尔折射率: 105.1818 cm^3
• 极化性: 42.463955 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 2.71
• LOG S: -4.24
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6