N-[(2,6-difluoro-3-methoxyphenyl)methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 627161
• 分子式: C15H18F2N2O3
• 平均质量: 312.3118264
• 单一同位素质量: 312.12854889
• SMILES: c1(c(c(ccc1F)OC)F)CNC(=O)C1CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCc1c(F)ccc(c1F)OC
• InChI: InChI=1S/C15H18F2N2O3/c1-3-19-8-9(6-13(19)20)15(21)18-7-10-11(16)4-5-12(22-2)14(10)17/h4-5,9H,3,6-8H2,1-2H3,(H,18,21)
• InChIKey: OOJAPYBDVBQXSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-(2,6-difluoro-3-methoxybenzyl)-1-ethyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.802982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6484658
• LogD (pH = 7.4): 0.6484657
• Log P: 0.6484659
• 摩尔折射率: 76.2166 cm^3
• 极化性: 28.768942 Å^3
• 极化表面积: 58.64 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: 0.58
• LOG S: -1.97
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5