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

• ChemBase编号: 353050
• 分子式: C24H17F3N4O3
• 平均质量: 466.4119896
• 单一同位素质量: 466.12527508
• SMILES: n1c(oc(c1CNC(=O)c1c(cc(c(c1)F)F)F)C)c1cc(NC(=O)c2ncccc2)ccc1
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1cc(F)c(cc1F)F)c1cccc(c1)NC(=O)c1ccccn1
• InChI: InChI=1S/C24H17F3N4O3/c1-13-21(12-29-22(32)16-10-18(26)19(27)11-17(16)25)31-24(34-13)14-5-4-6-15(9-14)30-23(33)20-7-2-3-8-28-20/h2-11H,12H2,1H3,(H,29,32)(H,30,33)
• InChIKey: FDCHCTOMJSATAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.778414
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7078898
• LogD (pH = 7.4): 3.7078817
• Log P: 3.7078986
• 摩尔折射率: 128.738 cm^3
• 极化性: 43.475895 Å^3
• 极化表面积: 97.12 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: 2
• Log P: 3.23
• LOG S: -7.42
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6