2-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 624328
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(nc(sc1)C)C(=O)NC1CC(=O)N(C1)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NC(=O)c1csc(n1)C
• InChI: InChI=1S/C18H21N3O2S/c1-13-19-16(12-24-13)18(23)20-15-10-17(22)21(11-15)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11H2,1H3,(H,20,23)
• InChIKey: NNIXIRAOVIGFGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.738744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9166176
• LogD (pH = 7.4): 1.9166206
• Log P: 1.9166207
• 摩尔折射率: 93.3796 cm^3
• 极化性: 35.696297 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 3.54
• LOG S: -4.21
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6