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

• ChemBase编号: 850369
• 分子式: C25H27N3O2S
• 平均质量: 433.56578
• 单一同位素质量: 433.18239812
• SMILES: c1(c(scn1)CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)C)c1ccccc1
• Canonical SMILES: O=C(NCc1scnc1c1ccccc1)CCC1(CCC(=O)N1)Cc1ccc(cc1)C
• InChI: InChI=1S/C25H27N3O2S/c1-18-7-9-19(10-8-18)15-25(14-12-23(30)28-25)13-11-22(29)26-16-21-24(27-17-31-21)20-5-3-2-4-6-20/h2-10,17H,11-16H2,1H3,(H,26,29)(H,28,30)
• InChIKey: JMPOYRSZOPLHAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.102092
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8996236
• LogD (pH = 7.4): 3.8996534
• Log P: 3.899654
• 摩尔折射率: 122.8537 cm^3
• 极化性: 48.67408 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -5.38
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8