N-cyclohexyl-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 344259
• 分子式: C24H34N2O5
• 平均质量: 430.53716
• 单一同位素质量: 430.2467722
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(C1CCCCC1)C)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(C1CCCCC1)C)c1ccccc1OC
• InChI: InChI=1S/C24H34N2O5/c1-25(18-10-5-4-6-11-18)21(27)16-24(19-12-7-8-13-20(19)31-3)17-22(28)26(23(24)29)14-9-15-30-2/h7-8,12-13,18H,4-6,9-11,14-17H2,1-3H3
• InChIKey: RLSGNRYDRHMZPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.522226
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8823287
• LogD (pH = 7.4): 1.882329
• Log P: 1.882329
• 摩尔折射率: 117.6169 cm^3
• 极化性: 45.895435 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: 2.79
• LOG S: -4.07
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7