2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

• ChemBase编号: 358689
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)CC(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: O=C(N(Cc1scc(n1)C)C)CN1CC(CC1=O)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O2S/c1-14-13-25-17(20-14)11-21(2)19(24)12-22-10-16(9-18(22)23)8-15-6-4-3-5-7-15/h3-7,13,16H,8-12H2,1-2H3
• InChIKey: BXHJNNCKQBRDQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• 别名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.441158
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2934611
• LogD (pH = 7.4): 1.2936057
• Log P: 1.2936076
• 摩尔折射率: 97.7619 cm^3
• 极化性: 37.7292 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: -4.06
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6