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

• ChemBase编号: 316648
• 分子式: C27H28N2O3
• 平均质量: 428.52282
• 单一同位素质量: 428.20999277
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N(Cc1c2c(ccc1)cccc2)C)c1c(C)cccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N(Cc1cccc2c1cccc2)C)c1ccccc1C
• InChI: InChI=1S/C27H28N2O3/c1-4-29-25(31)17-27(26(29)32,23-15-8-5-10-19(23)2)16-24(30)28(3)18-21-13-9-12-20-11-6-7-14-22(20)21/h5-15H,4,16-18H2,1-3H3
• InChIKey: XCOPLDHRWPCDBG-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-(naphthalen-1-ylmethyl)acetamide
• IUPAC传统名: 2-[1-ethyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(naphthalen-1-ylmethyl)acetamide
• 别名: 2-[1-ethyl-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(1-naphthylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.601593
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8119247
• LogD (pH = 7.4): 3.8119247
• Log P: 3.8119247
• 摩尔折射率: 125.0832 cm^3
• 极化性: 49.383022 Å^3
• 极化表面积: 57.69 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: 4.37
• LOG S: -4.43
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5