N-cyclohexyl-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

• ChemBase编号: 326599
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NC1CCCCC1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NC1CCCCC1)c1ccccc1C
• InChI: InChI=1S/C23H32N2O4/c1-17-9-6-7-12-19(17)23(15-20(26)24-18-10-4-3-5-11-18)16-21(27)25(22(23)28)13-8-14-29-2/h6-7,9,12,18H,3-5,8,10-11,13-16H2,1-2H3,(H,24,26)
• InChIKey: CSORRGSYRSZJEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.58923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3297455
• LogD (pH = 7.4): 2.3297455
• Log P: 2.3297455
• 摩尔折射率: 111.2982 cm^3
• 极化性: 43.288914 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 2.94
• LOG S: -5.07
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7