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

• ChemBase编号: 314789
• 分子式: C25H19F3N4O3
• 平均质量: 480.4385696
• 单一同位素质量: 480.14092515
• SMILES: n1c(oc(c1CNC(=O)c1cc(C(F)(F)F)ccc1)C)c1ccc(NC(=O)c2cnccc2)cc1
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1)NC(=O)c1cccnc1
• InChI: InChI=1S/C25H19F3N4O3/c1-15-21(14-30-22(33)17-4-2-6-19(12-17)25(26,27)28)32-24(35-15)16-7-9-20(10-8-16)31-23(34)18-5-3-11-29-13-18/h2-13H,14H2,1H3,(H,30,33)(H,31,34)
• InChIKey: XXNWSKVPFXFLQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.625305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7678425
• LogD (pH = 7.4): 3.7717385
• Log P: 3.771791
• 摩尔折射率: 134.4345 cm^3
• 极化性: 45.381756 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 3.87
• LOG S: -7.66
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6