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

• ChemBase编号: 456345
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1c(C)oc2c1C(=O)CCC2
• InChI: InChI=1S/C19H24N4O4/c1-3-23-17(20-21-19(23)26)12-7-9-22(10-8-12)18(25)15-11(2)27-14-6-4-5-13(24)16(14)15/h12H,3-10H2,1-2H3,(H,21,26)
• InChIKey: ZBRMSGDRSCBWEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0000956
• LogD (pH = 7.4): 0.9997877
• Log P: 1.0000995
• 摩尔折射率: 99.4422 cm^3
• 极化性: 36.78531 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: 1.08
• LOG S: -2.84
• 极化表面积: 101.2 Å^2
• 可自由旋转的化学键: 3