N-(4-fluoro-2-methylphenyl)-2-{[3-(oxolan-3-yl)propyl]amino}acetamide

• ChemBase编号: 487397
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: N(c1c(cc(cc1)F)C)C(=O)CNCCCC1COCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CNCCCC1COCC1
• InChI: InChI=1S/C16H23FN2O2/c1-12-9-14(17)4-5-15(12)19-16(20)10-18-7-2-3-13-6-8-21-11-13/h4-5,9,13,18H,2-3,6-8,10-11H2,1H3,(H,19,20)
• InChIKey: AUXXARODENQNMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-2-{[3-(oxolan-3-yl)propyl]amino}acetamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-2-{[3-(oxolan-3-yl)propyl]amino}acetamide
• 别名: N-(4-fluoro-2-methylphenyl)-2-{[3-(tetrahydrofuran-3-yl)propyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.865258
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.69663906
• LogD (pH = 7.4): 0.8910849
• Log P: 2.2418857
• 摩尔折射率: 82.2074 cm^3
• 极化性: 31.022404 Å^3
• 极化表面积: 50.36 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: 2
• Log P: 1.72
• LOG S: -2.82
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7