2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide

• ChemBase编号: 751127
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1nonc1C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(Cc1nonc1C)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H20N4O3/c1-13-18(23-27-22-13)10-19(25)21-16-9-20(26)24(12-16)11-15-7-4-6-14-5-2-3-8-17(14)15/h2-8,16H,9-12H2,1H3,(H,21,25)
• InChIKey: AJASYLWVYQSOHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• 别名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.992341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0913908
• LogD (pH = 7.4): 1.0913908
• Log P: 1.0913908
• 摩尔折射率: 99.8382 cm^3
• 极化性: 38.87429 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.11
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5