2,6-difluoro-4-methoxy-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]benzamide

• ChemBase编号: 856528
• 分子式: C19H16F2N2O3
• 平均质量: 358.3387464
• 单一同位素质量: 358.11289882
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)c(cc(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H16F2N2O3/c1-23(19(24)18-15(20)8-13(25-2)9-16(18)21)11-14-10-17(22-26-14)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
• InChIKey: PIQIUJYQWZDBLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-4-methoxy-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]benzamide
• IUPAC传统名: 2,6-difluoro-4-methoxy-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]benzamide
• 别名: 2,6-difluoro-4-methoxy-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): 3.4410658
• LogD (pH = 7.4): 3.4410663
• Log P: 3.4410663
• 摩尔折射率: 92.5221 cm^3
• 极化性: 35.252987 Å^3
• 极化表面积: 55.57 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: 1.6
• LOG S: -3.18
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5