N-benzyl-2-(3-methyl-2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 690267
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: N1(C(=O)C(CC1)C)CC(=O)N(Cc1nccs1)Cc1ccccc1
• Canonical SMILES: CC1CCN(C1=O)CC(=O)N(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C18H21N3O2S/c1-14-7-9-20(18(14)23)13-17(22)21(12-16-19-8-10-24-16)11-15-5-3-2-4-6-15/h2-6,8,10,14H,7,9,11-13H2,1H3
• InChIKey: UDFPYQVQEVLAPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(3-methyl-2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-benzyl-2-(3-methyl-2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-benzyl-2-(3-methyl-2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.359747
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4861578
• LogD (pH = 7.4): 1.4863489
• Log P: 1.4863514
• 摩尔折射率: 93.1899 cm^3
• 极化性: 35.97253 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.64
• LOG S: -3.96
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6