methyl 2-(4-{[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]carbamoyl}-2-oxopiperazin-1-yl)acetate

• ChemBase编号: 395878
• 分子式: C14H16N6O5
• 平均质量: 348.31404
• 单一同位素质量: 348.11821764
• SMILES: n1c(n[nH]c1NC(=O)N1CC(=O)N(CC(=O)OC)CC1)c1occc1
• Canonical SMILES: COC(=O)CN1CCN(CC1=O)C(=O)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C14H16N6O5/c1-24-11(22)8-19-4-5-20(7-10(19)21)14(23)16-13-15-12(17-18-13)9-3-2-6-25-9/h2-3,6H,4-5,7-8H2,1H3,(H2,15,16,17,18,23)
• InChIKey: JCQQTBGBEYNSAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-{[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]carbamoyl}-2-oxopiperazin-1-yl)acetate
• IUPAC传统名: methyl 2-(4-{[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]carbamoyl}-2-oxopiperazin-1-yl)acetate
• 别名: methyl [4-({[3-(2-furyl)-1H-1,2,4-triazol-5-yl]amino}carbonyl)-2-oxopiperazin-1-yl]acetate

理论计算性质

JChem

• Acid pKa: 6.8492827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11136694
• LogD (pH = 7.4): -0.7098913
• Log P: -0.092904374
• 摩尔折射率: 96.1128 cm^3
• 极化性: 31.956522 Å^3
• 极化表面积: 133.66 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: 7
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.29
• 极化表面积: 133.66 Å^2
• 可自由旋转的化学键: 5