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

• ChemBase编号: 761878
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: N(C(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)OC)(C(c1sccc1)C)C
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)N(C(c2cccs2)C)C)CCC(=O)N1
• InChI: InChI=1S/C22H28N2O3S/c1-16(19-5-4-14-28-19)24(2)21(26)11-13-22(12-10-20(25)23-22)15-17-6-8-18(27-3)9-7-17/h4-9,14,16H,10-13,15H2,1-3H3,(H,23,25)
• InChIKey: MSBNWIRHRKSIKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-[1-(thiophen-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-[1-(thiophen-2-yl)ethyl]propanamide
• 别名: 3-[2-(4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-[1-(2-thienyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.190706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9573855
• LogD (pH = 7.4): 2.9573858
• Log P: 2.9573858
• 摩尔折射率: 110.7244 cm^3
• 极化性: 43.039803 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: 2.61
• LOG S: -2.71
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7