4-(4-fluorophenyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-4-oxobutanamide

• ChemBase编号: 665139
• 分子式: C18H24FNO3
• 平均质量: 321.3864632
• 单一同位素质量: 321.17402185
• SMILES: C(=O)(N(CCC1OCCCC1)C)CCC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N(CCC1CCCCO1)C
• InChI: InChI=1S/C18H24FNO3/c1-20(12-11-16-4-2-3-13-23-16)18(22)10-9-17(21)14-5-7-15(19)8-6-14/h5-8,16H,2-4,9-13H2,1H3
• InChIKey: HNCTXMIXAONNSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-4-oxobutanamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-4-oxobutanamide
• 别名: 4-(4-fluorophenyl)-N-methyl-4-oxo-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.028516
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.061985
• LogD (pH = 7.4): 2.061985
• Log P: 2.061985
• 摩尔折射率: 86.9072 cm^3
• 极化性: 33.333477 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.17
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7