N,N-diethyl-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 347729
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)N(CC)CC)CCC1=O
• Canonical SMILES: CCN(C(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)F)CC
• InChI: InChI=1S/C19H27FN2O3/c1-4-22(5-2)18(24)9-11-19(10-8-17(23)21-19)13-14-6-7-15(20)16(12-14)25-3/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,21,23)
• InChIKey: HNYXHOJIJYHUON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N,N-diethyl-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N,N-diethyl-3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• 摩尔折射率: 94.5167 cm^3
• 极化性: 36.321968 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.64938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7597739
• LogD (pH = 7.4): 1.759774
• Log P: 1.7597742

Provided by Chembridge

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.05