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

• ChemBase编号: 856526
• 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)c2cnccc2)C)c(cc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C17H13ClFN3O2/c1-22(17(23)14-5-4-12(18)7-15(14)19)10-13-8-16(21-24-13)11-3-2-6-20-9-11/h2-9H,10H2,1H3
• InChIKey: WBLLGGVDNUWNCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-fluoro-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC传统名: 4-chloro-2-fluoro-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}benzamide
• 别名: 4-chloro-2-fluoro-N-methyl-N-{[3-(3-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): 2.8263931
• LogD (pH = 7.4): 2.8422015
• Log P: 2.8424077
• 摩尔折射率: 88.4904 cm^3
• 极化性: 34.047234 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: 0.34
• LOG S: -3.32
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4