3-cyano-5-fluoro-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]benzamide

• ChemBase编号: 565810
• 分子式: C19H14FN3O2
• 平均质量: 335.3317632
• 单一同位素质量: 335.10700492
• SMILES: n1c(cc(o1)CN(C(=O)c1cc(C#N)cc(c1)F)C)c1ccccc1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H14FN3O2/c1-23(19(24)15-7-13(11-21)8-16(20)9-15)12-17-10-18(22-25-17)14-5-3-2-4-6-14/h2-10H,12H2,1H3
• InChIKey: TXGIPQNBCRKXRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-5-fluoro-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]benzamide
• IUPAC传统名: 3-cyano-5-fluoro-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]benzamide
• 别名: 3-cyano-5-fluoro-N-methyl-N-[(3-phenyl-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): 3.3121312
• LogD (pH = 7.4): 3.3121316
• Log P: 3.3121316
• 摩尔折射率: 91.5641 cm^3
• 极化性: 34.853775 Å^3
• 极化表面积: 70.13 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: 1.31
• LOG S: -3.03
• 极化表面积: 70.13 Å^2
• 可自由旋转的化学键: 4