N-[(4-fluorophenyl)methyl]-2-methoxy-N-(1-phenylethyl)acetamide

• ChemBase编号: 439757
• 分子式: C18H20FNO2
• 平均质量: 301.3553032
• 单一同位素质量: 301.14780711
• SMILES: N(C(=O)COC)(C(c1ccccc1)C)Cc1ccc(F)cc1
• Canonical SMILES: COCC(=O)N(C(c1ccccc1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H20FNO2/c1-14(16-6-4-3-5-7-16)20(18(21)13-22-2)12-15-8-10-17(19)11-9-15/h3-11,14H,12-13H2,1-2H3
• InChIKey: OPZWRLLWCSJXTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-methoxy-N-(1-phenylethyl)acetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-methoxy-N-(1-phenylethyl)acetamide
• 别名: N-(4-fluorobenzyl)-2-methoxy-N-(1-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.720074
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2511654
• LogD (pH = 7.4): 3.2511654
• Log P: 3.2511654
• 摩尔折射率: 84.5731 cm^3
• 极化性: 32.516106 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.12
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6