N-methyl-2-(3-methyl-2-oxopyrrolidin-1-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase编号: 603643
• 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(Cc1sc(nc1)c1ccccc1)C
• Canonical SMILES: CC1CCN(C1=O)CC(=O)N(Cc1cnc(s1)c1ccccc1)C
• InChI: InChI=1S/C18H21N3O2S/c1-13-8-9-21(18(13)23)12-16(22)20(2)11-15-10-19-17(24-15)14-6-4-3-5-7-14/h3-7,10,13H,8-9,11-12H2,1-2H3
• InChIKey: KMKOGAUKWUVJLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methyl-2-oxopyrrolidin-1-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(3-methyl-2-oxopyrrolidin-1-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• 别名: N-methyl-2-(3-methyl-2-oxopyrrolidin-1-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.456758
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8456944
• LogD (pH = 7.4): 1.8459185
• Log P: 1.8459214
• 摩尔折射率: 104.136 cm^3
• 极化性: 36.64404 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.16
• LOG S: -3.55
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5