2-(2-chloro-6-fluorophenyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 489182
• 分子式: C18H15ClFN3O2
• 平均质量: 359.7820032
• 单一同位素质量: 359.08368264
• SMILES: n1c(cc(o1)CN(C(=O)Cc1c(F)cccc1Cl)C)c1ccncc1
• Canonical SMILES: CN(C(=O)Cc1c(F)cccc1Cl)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C18H15ClFN3O2/c1-23(18(24)10-14-15(19)3-2-4-16(14)20)11-13-9-17(22-25-13)12-5-7-21-8-6-12/h2-9H,10-11H2,1H3
• InChIKey: QFWCQDDLXYCPHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(2-chloro-6-fluorophenyl)-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8177795
• LogD (pH = 7.4): 2.8225124
• Log P: 2.8225732
• 摩尔折射率: 92.5418 cm^3
• 极化性: 36.08472 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.73
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5