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

• ChemBase编号: 351016
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(Cc1ccc(cc1)C)C)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccc(cc1)C)C)c1ccccc1OC
• InChI: InChI=1S/C25H30N2O5/c1-18-9-11-19(12-10-18)17-26(2)22(28)15-25(20-7-5-6-8-21(20)32-4)16-23(29)27(24(25)30)13-14-31-3/h5-12H,13-17H2,1-4H3
• InChIKey: UCDOWCAILCJIRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.50341
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2609932
• LogD (pH = 7.4): 2.2609932
• Log P: 2.2609932
• 摩尔折射率: 121.3911 cm^3
• 极化性: 46.919262 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.98
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7