N-(1-{4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]phenyl}ethyl)acetamide

• ChemBase编号: 318796
• 分子式: C19H22FNO3
• 平均质量: 331.3812832
• 单一同位素质量: 331.15837179
• SMILES: c1(c(cc(c(c1)OC)OC)F)Cc1ccc(C(NC(=O)C)C)cc1
• Canonical SMILES: COc1cc(Cc2ccc(cc2)C(NC(=O)C)C)c(cc1OC)F
• InChI: InChI=1S/C19H22FNO3/c1-12(21-13(2)22)15-7-5-14(6-8-15)9-16-10-18(23-3)19(24-4)11-17(16)20/h5-8,10-12H,9H2,1-4H3,(H,21,22)
• InChIKey: LVIDUKHUOFWHSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]phenyl}ethyl)acetamide
• IUPAC传统名: N-(1-{4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]phenyl}ethyl)acetamide
• 别名: N-{1-[4-(2-fluoro-4,5-dimethoxybenzyl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.512339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2535894
• LogD (pH = 7.4): 3.2535894
• Log P: 3.2535894
• 摩尔折射率: 91.274 cm^3
• 极化性: 34.954468 Å^3
• 极化表面积: 47.56 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: 2.99
• LOG S: -4.17
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6