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

• ChemBase编号: 507441
• 分子式: C28H28N2O5
• 平均质量: 472.53232
• 单一同位素质量: 472.19982201
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1ccc(Oc2ccccc2)cc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N(Cc2ccc(cc2)Oc2ccccc2)C)CC(=O)N(C1=O)C
• InChI: InChI=1S/C28H28N2O5/c1-29(19-20-13-15-22(16-14-20)35-21-9-5-4-6-10-21)25(31)17-28(18-26(32)30(2)27(28)33)23-11-7-8-12-24(23)34-3/h4-16H,17-19H2,1-3H3
• InChIKey: UMDNRUHEXVUDSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.552507
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2948344
• LogD (pH = 7.4): 3.2948346
• Log P: 3.2948346
• 摩尔折射率: 131.5472 cm^3
• 极化性: 51.09684 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.23
• LOG S: -4.7
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7