2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(naphthalen-1-yl)ethyl]acetamide

• ChemBase编号: 347514
• 分子式: C28H30N2O4
• 平均质量: 458.5488
• 单一同位素质量: 458.22055745
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)NC(c1c2c(ccc1)cccc2)C)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NC(c1cccc2c1cccc2)C)c1ccccc1
• InChI: InChI=1S/C28H30N2O4/c1-20(23-15-8-11-21-10-6-7-14-24(21)23)29-25(31)18-28(22-12-4-3-5-13-22)19-26(32)30(27(28)33)16-9-17-34-2/h3-8,10-15,20H,9,16-19H2,1-2H3,(H,29,31)
• InChIKey: AGCSFQTXWIASBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(naphthalen-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(naphthalen-1-yl)ethyl]acetamide
• 别名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-[1-(1-naphthyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.449936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1475785
• LogD (pH = 7.4): 3.1475785
• Log P: 3.1475785
• 摩尔折射率: 130.7244 cm^3
• 极化性: 51.97923 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -6.84
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8