N-{4-[5-methyl-4-({2-[3-(trifluoromethyl)phenyl]acetamido}methyl)-1,3-oxazol-2-yl]phenyl}pyridine-3-carboxamide

• ChemBase编号: 378829
• 分子式: C26H21F3N4O3
• 平均质量: 494.4651496
• 单一同位素质量: 494.15657521
• SMILES: n1c(oc(c1CNC(=O)Cc1cc(C(F)(F)F)ccc1)C)c1ccc(NC(=O)c2cnccc2)cc1
• Canonical SMILES: O=C(Cc1cccc(c1)C(F)(F)F)NCc1nc(oc1C)c1ccc(cc1)NC(=O)c1cccnc1
• InChI: InChI=1S/C26H21F3N4O3/c1-16-22(15-31-23(34)13-17-4-2-6-20(12-17)26(27,28)29)33-25(36-16)18-7-9-21(10-8-18)32-24(35)19-5-3-11-30-14-19/h2-12,14H,13,15H2,1H3,(H,31,34)(H,32,35)
• InChIKey: ABCBPICFHXUPSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[5-methyl-4-({2-[3-(trifluoromethyl)phenyl]acetamido}methyl)-1,3-oxazol-2-yl]phenyl}pyridine-3-carboxamide
• IUPAC传统名: N-{4-[5-methyl-4-({2-[3-(trifluoromethyl)phenyl]acetamido}methyl)-1,3-oxazol-2-yl]phenyl}pyridine-3-carboxamide
• 别名: N-(4-{5-methyl-4-[({[3-(trifluoromethyl)phenyl]acetyl}amino)methyl]-1,3-oxazol-2-yl}phenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 12.189498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.748008
• LogD (pH = 7.4): 3.7519
• Log P: 3.7519565
• 摩尔折射率: 138.4859 cm^3
• 极化性: 47.41189 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.41
• LOG S: -7.36
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7