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

• ChemBase编号: 578960
• 分子式: C19H16F3N3O3
• 平均质量: 391.3438496
• 单一同位素质量: 391.11437605
• SMILES: c1(noc(c1)CC)C(=O)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H16F3N3O3/c1-2-14-10-16(25-28-14)17(26)24-11-12-5-4-8-23-18(12)27-15-7-3-6-13(9-15)19(20,21)22/h3-10H,2,11H2,1H3,(H,24,26)
• InChIKey: GUQSLJOFHDGPQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.267905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.99937
• LogD (pH = 7.4): 3.9994295
• Log P: 3.9994354
• 摩尔折射率: 95.7605 cm^3
• 极化性: 34.81684 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 1.96
• LOG S: -3.73
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6