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

• ChemBase编号: 858815
• 分子式: C18H15F2N3O4
• 平均质量: 375.3262064
• 单一同位素质量: 375.10306242
• SMILES: c1(c(c(on1)C)CO)C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: OCc1c(C)onc1C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H15F2N3O4/c1-10-13(9-24)16(23-27-10)17(25)22-8-11-3-2-6-21-18(11)26-12-4-5-14(19)15(20)7-12/h2-7,24H,8-9H2,1H3,(H,22,25)
• InChIKey: SGGVYAAXFYXKPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.140883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1170537
• LogD (pH = 7.4): 2.117111
• Log P: 2.1171188
• 摩尔折射率: 92.5115 cm^3
• 极化性: 33.79994 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: 0.64
• LOG S: -2.48
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 6