2-(2-ethyl-1H-imidazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide

• ChemBase编号: 765872
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(=O)CC(C1)NC(=O)Cn1c(ncc1)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCc1nccn1CC(=O)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H24N4O2/c1-2-20-23-10-11-25(20)15-21(27)24-18-12-22(28)26(14-18)13-17-8-5-7-16-6-3-4-9-19(16)17/h3-11,18H,2,12-15H2,1H3,(H,24,27)
• InChIKey: LXGZMMRTBIOGGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• 别名: 2-(2-ethyl-1H-imidazol-1-yl)-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.379771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77190965
• LogD (pH = 7.4): 1.5790894
• Log P: 1.7543668
• 摩尔折射率: 106.9442 cm^3
• 极化性: 42.42258 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.17
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6