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

• ChemBase编号: 492516
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: N(C(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)C)(C(c1sccc1)C)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(C(c1cccs1)C)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C22H28N2O2S/c1-16-6-8-18(9-7-16)15-22(12-10-20(25)23-22)13-11-21(26)24(3)17(2)19-5-4-14-27-19/h4-9,14,17H,10-13,15H2,1-3H3,(H,23,25)
• InChIKey: CJCYIYXOFBWURI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.412674
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6284783
• LogD (pH = 7.4): 3.6284785
• Log P: 3.6284785
• 摩尔折射率: 109.3024 cm^3
• 极化性: 42.27941 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.4
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7