N-[(4-fluoro-3-methylphenyl)methyl]oxane-2-carboxamide

• ChemBase编号: 521469
• 分子式: C14H18FNO2
• 平均质量: 251.2966232
• 单一同位素质量: 251.13215704
• SMILES: C(=O)(NCc1cc(c(cc1)F)C)C1OCCCC1
• Canonical SMILES: O=C(C1CCCCO1)NCc1ccc(c(c1)C)F
• InChI: InChI=1S/C14H18FNO2/c1-10-8-11(5-6-12(10)15)9-16-14(17)13-4-2-3-7-18-13/h5-6,8,13H,2-4,7,9H2,1H3,(H,16,17)
• InChIKey: BKWMBJUSBBBKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluoro-3-methylphenyl)methyl]oxane-2-carboxamide
• IUPAC传统名: N-[(4-fluoro-3-methylphenyl)methyl]oxane-2-carboxamide
• 别名: N-(4-fluoro-3-methylbenzyl)tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.565759
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4621851
• LogD (pH = 7.4): 2.462185
• Log P: 2.4621851
• 摩尔折射率: 67.5735 cm^3
• 极化性: 25.833124 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.36
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3