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

• ChemBase编号: 684242
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: N1C(Cc2ccc(cc2)C)(CCC(=O)NC(c2sccc2)CC)CCC1=O
• Canonical SMILES: CCC(c1cccs1)NC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)C
• InChI: InChI=1S/C22H28N2O2S/c1-3-18(19-5-4-14-27-19)23-20(25)10-12-22(13-11-21(26)24-22)15-17-8-6-16(2)7-9-17/h4-9,14,18H,3,10-13,15H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: RRFBSSVCTTVQGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.022366
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9273245
• LogD (pH = 7.4): 3.9273248
• Log P: 3.9273248
• 摩尔折射率: 108.9297 cm^3
• 极化性: 42.27941 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 3.59
• LOG S: -3.77
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7