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

• ChemBase编号: 344017
• 分子式: C26H27N3O4
• 平均质量: 445.51028
• 单一同位素质量: 445.20015636
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N(Cc1noc(c1)c1ccccc1)C)c1c(C)cccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N(Cc1noc(c1)c1ccccc1)C)c1ccccc1C
• InChI: InChI=1S/C26H27N3O4/c1-4-29-24(31)16-26(25(29)32,21-13-9-8-10-18(21)2)15-23(30)28(3)17-20-14-22(33-27-20)19-11-6-5-7-12-19/h5-14H,4,15-17H2,1-3H3
• InChIKey: TWTKUKVDTCAUGX-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-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[1-ethyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
• 别名: 2-[1-ethyl-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[(5-phenyl-3-isoxazolyl)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): 2.8356912
• LogD (pH = 7.4): 2.8356917
• Log P: 2.8356917
• 摩尔折射率: 124.5665 cm^3
• 极化性: 48.79398 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -5.23
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6