2-chloro-6-fluoro-N,3-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]benzamide

• ChemBase编号: 494114
• 分子式: C19H16ClFN2O2
• 平均质量: 358.7939432
• 单一同位素质量: 358.08843366
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)c(c(ccc1F)C)Cl
• Canonical SMILES: CN(C(=O)c1c(F)ccc(c1Cl)C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H16ClFN2O2/c1-12-8-9-15(21)17(18(12)20)19(24)23(2)11-14-10-16(22-25-14)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
• InChIKey: GPSHKMDWCPDEOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-fluoro-N,3-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]benzamide
• IUPAC传统名: 2-chloro-6-fluoro-N,3-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]benzamide
• 别名: 2-chloro-6-fluoro-N,3-dimethyl-N-[(3-phenyl-5-isoxazolyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.573501
• LogD (pH = 7.4): 4.5735016
• Log P: 4.5735016
• 摩尔折射率: 95.6885 cm^3
• 极化性: 36.68595 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.89
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4