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

• ChemBase编号: 325256
• 分子式: C19H22ClN3O2S
• 平均质量: 391.91488
• 单一同位素质量: 391.11212564
• SMILES: n1c(csc1C)CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCc1csc(n1)C)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H22ClN3O2S/c1-13-22-16(12-26-13)11-21-17(24)6-8-19(9-7-18(25)23-19)10-14-2-4-15(20)5-3-14/h2-5,12H,6-11H2,1H3,(H,21,24)(H,23,25)
• InChIKey: DJBPNTNNRYLJAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.192345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.028304
• LogD (pH = 7.4): 2.0292854
• Log P: 2.0292988
• 摩尔折射率: 101.9875 cm^3
• 极化性: 39.626667 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.17
• LOG S: -3.36
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7