N-[(3-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-2-(4-methyl-2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 399503
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: N1(C(=O)CC(C1)C)CC(=O)N(Cc1c(OC)cccc1)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)CN1CC(CC1=O)C)Cc1cccc(c1)F
• InChI: InChI=1S/C22H25FN2O3/c1-16-10-21(26)24(12-16)15-22(27)25(13-17-6-5-8-19(23)11-17)14-18-7-3-4-9-20(18)28-2/h3-9,11,16H,10,12-15H2,1-2H3
• InChIKey: DDTWOZRDWMKKPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-2-(4-methyl-2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-2-(4-methyl-2-oxopyrrolidin-1-yl)acetamide
• 别名: N-(3-fluorobenzyl)-N-(2-methoxybenzyl)-2-(4-methyl-2-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.383163
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5614092
• LogD (pH = 7.4): 2.5614092
• Log P: 2.5614092
• 摩尔折射率: 105.2312 cm^3
• 极化性: 40.364075 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.94
• LOG S: -4.51
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7