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

• ChemBase编号: 763866
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2oc(cc2)OCC)CC1)C)CC
• Canonical SMILES: CCOc1ccc(o1)C(=O)N1CCC(CC1)Cc1nn(c(=O)n1CC)C
• InChI: InChI=1S/C18H26N4O4/c1-4-22-15(19-20(3)18(22)24)12-13-8-10-21(11-9-13)17(23)14-6-7-16(26-14)25-5-2/h6-7,13H,4-5,8-12H2,1-3H3
• InChIKey: VXXKJRHWEUBHFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3492721
• LogD (pH = 7.4): 1.3492721
• Log P: 1.3492721
• 摩尔折射率: 95.8067 cm^3
• 极化性: 36.356476 Å^3
• 极化表面积: 78.59 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: 0
• Log P: 0.71
• LOG S: -2.45
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 6