3-[1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 759717
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2oc(cc2)OCC)CCC1)CC
• Canonical SMILES: CCOc1ccc(o1)C(=O)N1CCCC(C1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C16H22N4O4/c1-3-20-14(17-18-16(20)22)11-6-5-9-19(10-11)15(21)12-7-8-13(24-12)23-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,22)
• InChIKey: VLPQLTHMFYAJTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-[1-(5-ethoxy-2-furoyl)piperidin-3-yl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.133048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0928926
• LogD (pH = 7.4): 1.0921601
• Log P: 1.0929021
• 摩尔折射率: 86.1809 cm^3
• 极化性: 32.701893 Å^3
• 极化表面积: 87.38 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: 0.73
• LOG S: -2.26
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 5