N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 516378
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)noc(c1)COc1c2ncccc2ccc1
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1nccc2)C(c1nocc1)C
• InChI: InChI=1S/C20H18N4O4/c1-13(16-8-10-27-22-16)24(2)20(25)17-11-15(28-23-17)12-26-18-7-3-5-14-6-4-9-21-19(14)18/h3-11,13H,12H2,1-2H3
• InChIKey: XKDKGUYLTLZSFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[1-(3-isoxazolyl)ethyl]-N-methyl-5-[(8-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): 2.4044144
• LogD (pH = 7.4): 2.4053345
• Log P: 2.4053462
• 摩尔折射率: 100.9007 cm^3
• 极化性: 38.9974 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.55
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6