2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 497389
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: C(=O)(N(Cc1cc(no1)c1ccccc1)C)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(C(=O)N(Cc1onc(c1)c1ccccc1)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H22FN3O2/c1-24(2)20(16-9-11-17(22)12-10-16)21(26)25(3)14-18-13-19(23-27-18)15-7-5-4-6-8-15/h4-13,20H,14H2,1-3H3
• InChIKey: OGGCPAFYRYSOKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-[(3-phenyl-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): 1.8626039
• LogD (pH = 7.4): 3.266259
• Log P: 3.429789
• 摩尔折射率: 102.9589 cm^3
• 极化性: 40.280876 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.28
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6