2-chloro-5-fluoro-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase编号: 623520
• 分子式: C17H13ClFN3O2
• 平均质量: 345.7554232
• 单一同位素质量: 345.06803257
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccncc2)C)c(ccc(c1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N(Cc1onc(c1)c1ccncc1)C)Cl
• InChI: InChI=1S/C17H13ClFN3O2/c1-22(17(23)14-8-12(19)2-3-15(14)18)10-13-9-16(21-24-13)11-4-6-20-7-5-11/h2-9H,10H2,1H3
• InChIKey: GEQARCGBYHNASV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-fluoro-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC传统名: 2-chloro-5-fluoro-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide
• 别名: 2-chloro-5-fluoro-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.837614
• LogD (pH = 7.4): 2.842347
• Log P: 2.8424077
• 摩尔折射率: 88.4904 cm^3
• 极化性: 34.051105 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.09
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4