N-benzyl-N-(2-hydroxyethyl)-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 313428
• 分子式: C28H28N2O4
• 平均质量: 456.53292
• 单一同位素质量: 456.20490739
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1ccccc1)CCO)c1ccc(cc1)c1ccccc1
• Canonical SMILES: OCCN(C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C28H28N2O4/c1-29-25(32)18-28(27(29)34,24-14-12-23(13-15-24)22-10-6-3-7-11-22)19-26(33)30(16-17-31)20-21-8-4-2-5-9-21/h2-15,31H,16-20H2,1H3
• InChIKey: OQHGFKARUJOQQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(2-hydroxyethyl)-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-benzyl-N-(2-hydroxyethyl)-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-benzyl-2-[3-(4-biphenylyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.573197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9093418
• LogD (pH = 7.4): 2.909342
• Log P: 2.909342
• 摩尔折射率: 130.2717 cm^3
• 极化性: 51.666107 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 3.85
• LOG S: -5.59
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 8