methyl 2-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-5-methyl-1H-imidazole-4-carboxylate

• ChemBase编号: 824446
• 分子式: C13H19N3O4
• 平均质量: 281.30766
• 单一同位素质量: 281.1375561
• SMILES: c1(nc([nH]c1C)C1CN(C(=O)C1)CCOC)C(=O)OC
• Canonical SMILES: COCCN1CC(CC1=O)c1[nH]c(c(n1)C(=O)OC)C
• InChI: InChI=1S/C13H19N3O4/c1-8-11(13(18)20-3)15-12(14-8)9-6-10(17)16(7-9)4-5-19-2/h9H,4-7H2,1-3H3,(H,14,15)
• InChIKey: KHNUNDMGMCHECT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-5-methyl-1H-imidazole-4-carboxylate
• IUPAC传统名: methyl 2-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-5-methyl-1H-imidazole-4-carboxylate
• 别名: methyl 2-[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]-5-methyl-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 9.639956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46074936
• LogD (pH = 7.4): -0.436713
• Log P: -0.43418193
• 摩尔折射率: 71.8968 cm^3
• 极化性: 27.503468 Å^3
• 极化表面积: 84.52 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: 5
• 质子供体: 1
• Log P: -1.02
• LOG S: -1.69
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 6