4-ethyl-1-methyl-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: 713624
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CC(c2n(c(=O)n(n2)C)CC)CCC1
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C19H24N4O4/c1-3-23-17(20-21(2)19(23)26)12-6-5-9-22(10-12)18(25)13-11-27-15-8-4-7-14(24)16(13)15/h11-12H,3-10H2,1-2H3
• InChIKey: FUKDRMAFFMYGRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-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-2-methyl-5-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-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: 15.0382805
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1801218
• LogD (pH = 7.4): 1.1801218
• Log P: 1.1801218
• 摩尔折射率: 99.0352 cm^3
• 极化性: 36.856552 Å^3
• 极化表面积: 86.43 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: 0
• Log P: -1.08
• LOG S: -2.3
• 极化表面积: 90.34 Å^2
• 可自由旋转的化学键: 3