2-(dimethylamino)-2-(4-fluorophenyl)-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 437068
• 分子式: C14H16FN3O2
• 平均质量: 277.2941432
• 单一同位素质量: 277.12265499
• SMILES: n1c(cco1)CNC(=O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCc1ccon1)C
• InChI: InChI=1S/C14H16FN3O2/c1-18(2)13(10-3-5-11(15)6-4-10)14(19)16-9-12-7-8-20-17-12/h3-8,13H,9H2,1-2H3,(H,16,19)
• InChIKey: FBSFTKVTFJZZOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-(3-isoxazolylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.172221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18832953
• LogD (pH = 7.4): 1.1848981
• Log P: 1.334508
• 摩尔折射率: 72.8983 cm^3
• 极化性: 27.547098 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 0.93
• LOG S: -2.02
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5