3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide

• ChemBase编号: 351284
• 分子式: C20H24ClN3O2S
• 平均质量: 405.94146
• 单一同位素质量: 405.1277757
• SMILES: n1c(csc1C)CN(C(=O)CCC1(NC(=O)CC1)Cc1ccc(Cl)cc1)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1csc(n1)C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H24ClN3O2S/c1-14-22-17(13-27-14)12-24(2)19(26)8-10-20(9-7-18(25)23-20)11-15-3-5-16(21)6-4-15/h3-6,13H,7-12H2,1-2H3,(H,23,25)
• InChIKey: LTMWCHWODQIYPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.278629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.251992
• LogD (pH = 7.4): 2.2529619
• Log P: 2.2529747
• 摩尔折射率: 106.8842 cm^3
• 极化性: 41.460167 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.43
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7