N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(5-fluoro-2-methylphenyl)acetamide

• ChemBase编号: 708586
• 分子式: C15H20FNO3
• 平均质量: 281.3226032
• 单一同位素质量: 281.14272173
• SMILES: C(=O)(N[C@@H]1[C@H](COC1)OCC)Cc1c(ccc(c1)F)C
• Canonical SMILES: Cc1ccc(cc1CC(=O)N[C@H]1COC[C@@H]1OCC)F
• InChI: InChI=1S/C15H20FNO3/c1-3-20-14-9-19-8-13(14)17-15(18)7-11-6-12(16)5-4-10(11)2/h4-6,13-14H,3,7-9H2,1-2H3,(H,17,18)/t13-,14-/m0/s1
• InChIKey: GNJHRHAKEUCISG-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(5-fluoro-2-methylphenyl)acetamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(5-fluoro-2-methylphenyl)acetamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-2-(5-fluoro-2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.622076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.894717
• LogD (pH = 7.4): 1.8947147
• Log P: 1.894717
• 摩尔折射率: 73.5491 cm^3
• 极化性: 28.391527 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.12
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5