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

• ChemBase编号: 353493
• 分子式: C21H25FN2O3S
• 平均质量: 404.4982032
• 单一同位素质量: 404.15699189
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)N(Cc2cscc2)C)CCC1=O
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N(Cc2cscc2)C)CCC(=O)N1
• InChI: InChI=1S/C21H25FN2O3S/c1-24(13-16-7-10-28-14-16)20(26)6-9-21(8-5-19(25)23-21)12-15-3-4-17(22)18(11-15)27-2/h3-4,7,10-11,14H,5-6,8-9,12-13H2,1-2H3,(H,23,25)
• InChIKey: IMQOJAMYJSJOOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.502383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.551073
• LogD (pH = 7.4): 2.551073
• Log P: 2.5510733
• 摩尔折射率: 106.7379 cm^3
• 极化性: 40.901928 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.27
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7