N-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 583379
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)CC(C(=O)NCc2sc(nc2C)C)C1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CC(CC1=O)C(=O)NCc1sc(nc1C)C
• InChI: InChI=1S/C19H23N3O2S/c1-12-4-6-15(7-5-12)10-22-11-16(8-18(22)23)19(24)20-9-17-13(2)21-14(3)25-17/h4-7,16H,8-11H2,1-3H3,(H,20,24)
• InChIKey: CDCNJUUFVCPNJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(4-methylbenzyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.143526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4458729
• LogD (pH = 7.4): 1.4474665
• Log P: 1.4474869
• 摩尔折射率: 98.2505 cm^3
• 极化性: 37.570293 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.26
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5