2-(2,4-difluorophenoxy)-N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]acetamide

• ChemBase编号: 324079
• 分子式: C19H18F2N2O4
• 平均质量: 376.3540264
• 单一同位素质量: 376.12346351
• SMILES: N1(C(=O)CC(C1)NC(=O)COc1c(cc(cc1)F)F)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(CC1=O)NC(=O)COc1ccc(cc1F)F
• InChI: InChI=1S/C19H18F2N2O4/c1-26-15-4-2-3-14(9-15)23-10-13(8-19(23)25)22-18(24)11-27-17-6-5-12(20)7-16(17)21/h2-7,9,13H,8,10-11H2,1H3,(H,22,24)
• InChIKey: RGCZBJDWOZVDJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(2,4-difluorophenoxy)-N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]acetamide
• 别名: 2-(2,4-difluorophenoxy)-N-[1-(3-methoxyphenyl)-5-oxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.181666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.73963
• LogD (pH = 7.4): 1.7396237
• Log P: 1.7396301
• 摩尔折射率: 92.0991 cm^3
• 极化性: 35.31673 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.88
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6