N-[(2,3-difluoro-4-methylphenyl)methyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 623095
• 分子式: C21H17F2N5O3
• 平均质量: 425.3881864
• 单一同位素质量: 425.12994587
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NCc1c(c(c(cc1)C)F)F
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)NCc1ccc(c(c1F)F)C
• InChI: InChI=1S/C21H17F2N5O3/c1-13-2-3-14(20(23)19(13)22)9-25-21(29)18-8-17(31-27-18)10-30-16-6-4-15(5-7-16)28-12-24-11-26-28/h2-8,11-12H,9-10H2,1H3,(H,25,29)
• InChIKey: WEXTZMWINBGQIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methylphenyl)methyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2,3-difluoro-4-methylphenyl)methyl]-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2,3-difluoro-4-methylbenzyl)-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.063631
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2072601
• LogD (pH = 7.4): 3.2073486
• Log P: 3.2073581
• 摩尔折射率: 109.6788 cm^3
• 极化性: 40.11242 Å^3
• 极化表面积: 95.07 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: 7
• 质子供体: 1
• Log P: 3.72
• LOG S: -6.2
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7