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

• ChemBase编号: 515575
• 分子式: C16H19N3O2S2
• 平均质量: 349.47096
• 单一同位素质量: 349.09186886
• SMILES: c1(nc(cs1)CNC(=O)CCC1(NC(=O)CC1)C)c1sccc1
• Canonical SMILES: O=C(NCc1csc(n1)c1cccs1)CCC1(C)CCC(=O)N1
• InChI: InChI=1S/C16H19N3O2S2/c1-16(7-5-14(21)19-16)6-4-13(20)17-9-11-10-23-15(18-11)12-3-2-8-22-12/h2-3,8,10H,4-7,9H2,1H3,(H,17,20)(H,19,21)
• InChIKey: JYWYXJUVFDHCTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.974962
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4477547
• LogD (pH = 7.4): 1.4477807
• Log P: 1.4477812
• 摩尔折射率: 100.1145 cm^3
• 极化性: 35.359085 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.93
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6