N-benzyl-2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 414174
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1ccccc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N(Cc2ccccc2)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C26H30N2O4/c1-27(18-19-10-4-3-5-11-19)23(29)16-26(21-14-8-9-15-22(21)32-2)17-24(30)28(25(26)31)20-12-6-7-13-20/h3-5,8-11,14-15,20H,6-7,12-13,16-18H2,1-2H3
• InChIKey: OBIOZIMEYRWUCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-benzyl-2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-benzyl-2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.493382
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.149249
• LogD (pH = 7.4): 3.149249
• Log P: 3.149249
• 摩尔折射率: 121.7196 cm^3
• 极化性: 47.40793 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.68
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6