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

• ChemBase编号: 838455
• 分子式: C18H16FN3O4
• 平均质量: 357.3357432
• 单一同位素质量: 357.11248423
• SMILES: c1(c(c(on1)C)CO)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: OCc1c(C)onc1C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C18H16FN3O4/c1-11-13(10-23)16(22-26-11)17(24)21-9-12-5-4-8-20-18(12)25-15-7-3-2-6-14(15)19/h2-8,23H,9-10H2,1H3,(H,21,24)
• InChIKey: CWUJBOSRNJLUNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.139811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.974362
• LogD (pH = 7.4): 1.9744091
• Log P: 1.9744169
• 摩尔折射率: 92.2951 cm^3
• 极化性: 34.020004 Å^3
• 极化表面积: 97.48 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: 6
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.35
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 6