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

• ChemBase编号: 619668
• 分子式: C21H15F3N4O3
• 平均质量: 428.3640096
• 单一同位素质量: 428.10962502
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C21H15F3N4O3/c22-21(23,24)19(15-7-1-2-9-25-15)27-20(29)16-11-14(31-28-16)12-30-17-8-3-5-13-6-4-10-26-18(13)17/h1-11,19H,12H2,(H,27,29)
• InChIKey: NGUNXPIFXUQVCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(quinolin-8-yloxy)methyl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(quinolin-8-yloxy)methyl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(8-quinolinyloxy)methyl]-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 8.391218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1881418
• LogD (pH = 7.4): 3.1604345
• Log P: 3.1977406
• 摩尔折射率: 103.1066 cm^3
• 极化性: 39.51742 Å^3
• 极化表面积: 90.14 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: 3.14
• LOG S: -6.14
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6