4-ethyl-3-[1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 679155
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CC(c2n(c(=O)[nH]n2)CC)CCC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C18H22N4O4/c1-2-22-16(19-20-18(22)25)11-5-4-8-21(9-11)17(24)12-10-26-14-7-3-6-13(23)15(12)14/h10-11H,2-9H2,1H3,(H,20,25)
• InChIKey: XTAHAUPIVBSCFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-3-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.133049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95643634
• LogD (pH = 7.4): 0.9557038
• Log P: 0.9564457
• 摩尔折射率: 94.1385 cm^3
• 极化性: 35.02957 Å^3
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.4
• 极化表面积: 101.2 Å^2
• 可自由旋转的化学键: 3