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

• ChemBase编号: 334993
• 分子式: C19H21ClN2O2S
• 平均质量: 376.90024
• 单一同位素质量: 376.1012266
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)NCc2sccc2)CCC1=O
• Canonical SMILES: O=C(NCc1cccs1)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H21ClN2O2S/c20-15-5-3-14(4-6-15)12-19(10-8-18(24)22-19)9-7-17(23)21-13-16-2-1-11-25-16/h1-6,11H,7-10,12-13H2,(H,21,23)(H,22,24)
• InChIKey: AFMIRBJIDSWHOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.509153
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0788505
• LogD (pH = 7.4): 3.0788503
• Log P: 3.0788507
• 摩尔折射率: 99.7505 cm^3
• 极化性: 38.722157 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 2.97
• LOG S: -3.39
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7