methyl 5-({2-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]acetamido}methyl)furan-2-carboxylate

• ChemBase编号: 681943
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(oc(cc1)CNC(=O)CN1CC(n2cncc2)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(o1)CNC(=O)CN1CCC(C1)n1cncc1
• InChI: InChI=1S/C16H20N4O4/c1-23-16(22)14-3-2-13(24-14)8-18-15(21)10-19-6-4-12(9-19)20-7-5-17-11-20/h2-3,5,7,11-12H,4,6,8-10H2,1H3,(H,18,21)
• InChIKey: HGSRHXIJTGBQKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({2-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]acetamido}methyl)furan-2-carboxylate
• IUPAC传统名: methyl 5-({2-[3-(imidazol-1-yl)pyrrolidin-1-yl]acetamido}methyl)furan-2-carboxylate
• 别名: methyl 5-[({[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]acetyl}amino)methyl]-2-furoate

理论计算性质

JChem

• Acid pKa: 12.846183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3797033
• LogD (pH = 7.4): -0.5672784
• Log P: -0.35178715
• 摩尔折射率: 86.205 cm^3
• 极化性: 32.92754 Å^3
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.17
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 7