3-(4-methyl-1,3-thiazol-5-yl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)propanamide

• ChemBase编号: 735241
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1c(ncs1)C)c1ccccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)c1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C17H19N3O2S/c1-12-15(23-11-18-12)7-8-16(21)19-13-9-17(22)20(10-13)14-5-3-2-4-6-14/h2-6,11,13H,7-10H2,1H3,(H,19,21)
• InChIKey: MDTSDJVTUBDKQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-(5-oxo-1-phenyl-3-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.109545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2961714
• LogD (pH = 7.4): 1.2965006
• Log P: 1.2965047
• 摩尔折射率: 88.3019 cm^3
• 极化性: 34.04421 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: 0.77
• LOG S: -2.26
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5