1-ethyl-4-({[(2-fluoro-5-methoxyphenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 438225
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: N1(C(=O)CC(C1)CN(Cc1c(ccc(c1)OC)F)C)CC
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1cc(OC)ccc1F)C
• InChI: InChI=1S/C16H23FN2O2/c1-4-19-10-12(7-16(19)20)9-18(2)11-13-8-14(21-3)5-6-15(13)17/h5-6,8,12H,4,7,9-11H2,1-3H3
• InChIKey: KUCGKPSWXNLKJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({[(2-fluoro-5-methoxyphenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-({[(2-fluoro-5-methoxyphenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 1-ethyl-4-{[(2-fluoro-5-methoxybenzyl)(methyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1558468
• LogD (pH = 7.4): 0.61526936
• Log P: 1.388976
• 摩尔折射率: 81.2237 cm^3
• 极化性: 31.088974 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.02
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6