2-{1-[2-(1H-imidazol-1-yl)ethyl]-2,5-dioxo-3-phenylpyrrolidin-3-yl}-N-[(3-methoxyphenyl)methyl]-N-methylacetamide

• ChemBase编号: 687362
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1cc(OC)ccc1)C)c1ccccc1)CCn1cncc1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)CC1(CC(=O)N(C1=O)CCn1cncc1)c1ccccc1)C
• InChI: InChI=1S/C26H28N4O4/c1-28(18-20-7-6-10-22(15-20)34-2)23(31)16-26(21-8-4-3-5-9-21)17-24(32)30(25(26)33)14-13-29-12-11-27-19-29/h3-12,15,19H,13-14,16-18H2,1-2H3
• InChIKey: KHFZWVZAFGZTMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(1H-imidazol-1-yl)ethyl]-2,5-dioxo-3-phenylpyrrolidin-3-yl}-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-{1-[2-(imidazol-1-yl)ethyl]-2,5-dioxo-3-phenylpyrrolidin-3-yl}-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
• 别名: 2-{1-[2-(1H-imidazol-1-yl)ethyl]-2,5-dioxo-3-phenyl-3-pyrrolidinyl}-N-(3-methoxybenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.594305
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1697731
• LogD (pH = 7.4): 1.6341124
• Log P: 1.7014742
• 摩尔折射率: 127.2469 cm^3
• 极化性: 49.028706 Å^3
• 极化表面积: 84.74 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: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -4.3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 8