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

• ChemBase编号: 688274
• 分子式: C19H17F2N3O3
• 平均质量: 373.3533864
• 单一同位素质量: 373.12379786
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H17F2N3O3/c1-3-16-24-11(2)17(27-16)18(25)23-10-12-5-4-8-22-19(12)26-13-6-7-14(20)15(21)9-13/h4-9H,3,10H2,1-2H3,(H,23,25)
• InChIKey: YPLSQOJVJKJRMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.791392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.751309
• LogD (pH = 7.4): 2.7513738
• Log P: 2.7513747
• 摩尔折射率: 93.7219 cm^3
• 极化性: 34.86089 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: 2.07
• LOG S: -3.69
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6