N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(2,2,3,3-tetrafluoropropoxy)acetamide

• ChemBase编号: 458999
• 分子式: C16H15F4NO4
• 平均质量: 361.2882128
• 单一同位素质量: 361.09372085
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)COCC(C(F)F)(F)F)c(c2)C
• Canonical SMILES: FC(C(COCC(=O)Nc1cc2c(C)cc(=O)oc2cc1C)(F)F)F
• InChI: InChI=1S/C16H15F4NO4/c1-8-4-14(23)25-12-3-9(2)11(5-10(8)12)21-13(22)6-24-7-16(19,20)15(17)18/h3-5,15H,6-7H2,1-2H3,(H,21,22)
• InChIKey: OSIIQGDEPXMDED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(2,2,3,3-tetrafluoropropoxy)acetamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-2-(2,2,3,3-tetrafluoropropoxy)acetamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(2,2,3,3-tetrafluoropropoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.246795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.826743
• LogD (pH = 7.4): 2.8267424
• Log P: 2.826743
• 摩尔折射率: 81.4166 cm^3
• 极化性: 29.692234 Å^3
• 极化表面积: 64.63 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: 1
• Log P: 2.29
• LOG S: -3.79
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 5