3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(thiophen-2-yl)ethyl]propanamide

• ChemBase编号: 384395
• 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)NC(c2sccc2)C)CCC1=O
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NC(c2cccs2)C)CCC(=O)N1
• InChI: InChI=1S/C21H25FN2O3S/c1-14(18-4-3-11-28-18)23-19(25)7-9-21(10-8-20(26)24-21)13-15-5-6-16(22)17(12-15)27-2/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: CMTHFPQHVFWXNO-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-[1-(thiophen-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(thiophen-2-yl)ethyl]propanamide
• 别名: 3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[1-(2-thienyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.445423
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8764114
• LogD (pH = 7.4): 2.8764114
• Log P: 2.8764117
• 摩尔折射率: 106.0441 cm^3
• 极化性: 40.904446 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 2.57
• LOG S: -3.4
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7