2-[1-ethyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 331415
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N(Cc1nc(sc1)C)C)c1c(C)cccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N(Cc1csc(n1)C)C)c1ccccc1C
• InChI: InChI=1S/C21H25N3O3S/c1-5-24-19(26)11-21(20(24)27,17-9-7-6-8-14(17)2)10-18(25)23(4)12-16-13-28-15(3)22-16/h6-9,13H,5,10-12H2,1-4H3
• InChIKey: BGAZZWPYOYLKPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-ethyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-[1-ethyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-[1-ethyl-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.601593
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6847948
• LogD (pH = 7.4): 1.6857649
• Log P: 1.6857773
• 摩尔折射率: 107.7599 cm^3
• 极化性: 41.42386 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.78
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5