N-[(3,5-difluoro-4-methoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 419459
• 分子式: C17H23F2N3O3
• 平均质量: 355.3796264
• 单一同位素质量: 355.17074805
• SMILES: N1(C(=O)CC(C(=O)NCc2cc(c(c(c2)F)OC)F)C1)CCN(C)C
• Canonical SMILES: COc1c(F)cc(cc1F)CNC(=O)C1CC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C17H23F2N3O3/c1-21(2)4-5-22-10-12(8-15(22)23)17(24)20-9-11-6-13(18)16(25-3)14(19)7-11/h6-7,12H,4-5,8-10H2,1-3H3,(H,20,24)
• InChIKey: NBMZUWZBMQCWDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-difluoro-4-methoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(3,5-difluoro-4-methoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-(3,5-difluoro-4-methoxybenzyl)-1-[2-(dimethylamino)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.044195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.544373
• LogD (pH = 7.4): -0.7890592
• Log P: 0.31030244
• 摩尔折射率: 89.4871 cm^3
• 极化性: 33.936512 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7