4-(4-fluorophenyl)-N-[(3-methyloxetan-3-yl)methyl]-4-oxobutanamide

• ChemBase编号: 856419
• 分子式: C15H18FNO3
• 平均质量: 279.3067232
• 单一同位素质量: 279.12707166
• SMILES: C1(CNC(=O)CCC(=O)c2ccc(cc2)F)(COC1)C
• Canonical SMILES: O=C(NCC1(C)COC1)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H18FNO3/c1-15(9-20-10-15)8-17-14(19)7-6-13(18)11-2-4-12(16)5-3-11/h2-5H,6-10H2,1H3,(H,17,19)
• InChIKey: GSRWKLRNOUSAPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-[(3-methyloxetan-3-yl)methyl]-4-oxobutanamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-[(3-methyloxetan-3-yl)methyl]-4-oxobutanamide
• 别名: 4-(4-fluorophenyl)-N-[(3-methyloxetan-3-yl)methyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.551586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1376567
• LogD (pH = 7.4): 1.1376567
• Log P: 1.1376568
• 摩尔折射率: 72.471 cm^3
• 极化性: 27.83759 Å^3
• 极化表面积: 55.4 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: 3
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.91
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6