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

• ChemBase编号: 476522
• 分子式: C17H23F2N3O3
• 平均质量: 355.3796264
• 单一同位素质量: 355.17074805
• SMILES: c1(c(c(ccc1F)OC)F)CNC(=O)C1CN(C(=O)C1)CCN(C)C
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)C1CN(C(=O)C1)CCN(C)C)F
• InChI: InChI=1S/C17H23F2N3O3/c1-21(2)6-7-22-10-11(8-15(22)23)17(24)20-9-12-13(18)4-5-14(25-3)16(12)19/h4-5,11H,6-10H2,1-3H3,(H,20,24)
• InChIKey: DVHWOSBADPYNGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.025736
• 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: 33.935806 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: 0.2
• LOG S: -3.27
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7