3-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 540299
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)N1CC(OCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccccc1)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H16N4O3/c19-13(8-12-15-14(20)17-16-12)18-6-7-21-11(9-18)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,15,16,17,20)
• InChIKey: RLCRXPRZRCKJHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-[2-oxo-2-(2-phenyl-4-morpholinyl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.467211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5380864
• LogD (pH = 7.4): 0.50561255
• Log P: 0.53851926
• 摩尔折射率: 74.4826 cm^3
• 极化性: 28.633507 Å^3
• 极化表面积: 83.03 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: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.84
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 3