2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide

• ChemBase编号: 349390
• 分子式: C28H34N2O5
• 平均质量: 478.57996
• 单一同位素质量: 478.2467722
• SMILES: C1(=O)C(CC(=O)N1CCCOC)(CC(=O)NCC1(c2ccccc2)CCOCC1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCC1(CCOCC1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H34N2O5/c1-34-16-8-15-30-25(32)20-28(26(30)33,23-11-6-3-7-12-23)19-24(31)29-21-27(13-17-35-18-14-27)22-9-4-2-5-10-22/h2-7,9-12H,8,13-21H2,1H3,(H,29,31)
• InChIKey: KOZLRTYWMJMXED-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-[(4-phenyloxan-4-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
• 别名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.594813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9506452
• LogD (pH = 7.4): 1.9506453
• Log P: 1.9506453
• 摩尔折射率: 133.0294 cm^3
• 极化性: 51.805866 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.66
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9