4-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 317182
• 分子式: C18H14F3N3O3
• 平均质量: 377.3172696
• 单一同位素质量: 377.09872598
• SMILES: c1(C(=O)NCc2c(Oc3cc(C(F)(F)F)ccc3)nccc2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H14F3N3O3/c1-11-15(26-10-24-11)16(25)23-9-12-4-3-7-22-17(12)27-14-6-2-5-13(8-14)18(19,20)21/h2-8,10H,9H2,1H3,(H,23,25)
• InChIKey: QCJQVESZMDELBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• 别名: 4-methyl-N-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.945822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.520153
• LogD (pH = 7.4): 2.520207
• Log P: 2.5202188
• 摩尔折射率: 90.1952 cm^3
• 极化性: 33.002518 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 2.67
• LOG S: -5.39
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5