N-butyl-2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 334328
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: C1(=O)C(CC(=O)N1C1CCCC1)(CC(=O)N(CCCC)C)c1ccc(cc1)OC
• Canonical SMILES: CCCCN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C23H32N2O4/c1-4-5-14-24(2)20(26)15-23(17-10-12-19(29-3)13-11-17)16-21(27)25(22(23)28)18-8-6-7-9-18/h10-13,18H,4-9,14-16H2,1-3H3
• InChIKey: POTBOQRWHAGADS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-butyl-2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-butyl-2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.57805
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.748675
• LogD (pH = 7.4): 2.748675
• Log P: 2.748675
• 摩尔折射率: 110.9806 cm^3
• 极化性: 43.34815 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.84
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5