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

• ChemBase编号: 538447
• 分子式: C24H27N3O2S2
• 平均质量: 453.62008
• 单一同位素质量: 453.15446912
• SMILES: n1c(scc1CN(C(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)C)C)c1sccc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1csc(n1)c1cccs1)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H27N3O2S2/c1-17-5-7-18(8-6-17)14-24(11-9-21(28)26-24)12-10-22(29)27(2)15-19-16-31-23(25-19)20-4-3-13-30-20/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,26,28)
• InChIKey: CQTRMDGFOYXWEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.220378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.841179
• LogD (pH = 7.4): 3.8412046
• Log P: 3.8412051
• 摩尔折射率: 134.6714 cm^3
• 极化性: 48.516994 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 3.57
• LOG S: -4.34
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8