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

• ChemBase编号: 696463
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCN2OCCC2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C15H25N5O3/c1-2-20-14(16-17-15(20)22)12-4-8-18(9-5-12)13(21)6-10-19-7-3-11-23-19/h12H,2-11H2,1H3,(H,17,22)
• InChIKey: MNUDAXMABHHKSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(3-isoxazolidin-2-ylpropanoyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6360129
• LogD (pH = 7.4): -0.63615716
• Log P: -0.63584316
• 摩尔折射率: 84.7854 cm^3
• 极化性: 32.74444 Å^3
• 极化表面积: 77.48 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: 0.22
• LOG S: -3.06
• 极化表面积: 83.46 Å^2
• 可自由旋转的化学键: 5