methyl 5-methyl-4-{2-[1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-1H-imidazol-4-yl}furan-2-carboxylate

• ChemBase编号: 844431
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(c2nc(C3CN(C(=O)C3)CC(C)C)[nH]c2)cc(oc1C)C(=O)OC
• Canonical SMILES: COC(=O)c1oc(c(c1)c1c[nH]c(n1)C1CC(=O)N(C1)CC(C)C)C
• InChI: InChI=1S/C18H23N3O4/c1-10(2)8-21-9-12(5-16(21)22)17-19-7-14(20-17)13-6-15(18(23)24-4)25-11(13)3/h6-7,10,12H,5,8-9H2,1-4H3,(H,19,20)
• InChIKey: WMXUBOMBCQPXRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-methyl-4-{2-[1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-1H-imidazol-4-yl}furan-2-carboxylate
• IUPAC传统名: methyl 5-methyl-4-{2-[1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-1H-imidazol-4-yl}furan-2-carboxylate
• 别名: methyl 4-[2-(1-isobutyl-5-oxo-3-pyrrolidinyl)-1H-imidazol-4-yl]-5-methyl-2-furoate

理论计算性质

JChem

• Acid pKa: 12.59437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.553103
• LogD (pH = 7.4): 1.7610861
• Log P: 1.7645688
• 摩尔折射率: 92.1246 cm^3
• 极化性: 36.38635 Å^3
• 极化表面积: 88.43 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: 1.37
• LOG S: -3.65
• 极化表面积: 88.43 Å^2
• 可自由旋转的化学键: 6