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

• ChemBase编号: 844276
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCN2OCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1)CCN1CCCO1
• InChI: InChI=1S/C19H25N5O3/c25-17(9-13-23-10-4-14-27-23)22-11-7-15(8-12-22)18-20-21-19(26)24(18)16-5-2-1-3-6-16/h1-3,5-6,15H,4,7-14H2,(H,21,26)
• InChIKey: AILOXEYNXFHEFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.632316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6651119
• LogD (pH = 7.4): 0.6629601
• Log P: 0.6653073
• 摩尔折射率: 99.8144 cm^3
• 极化性: 38.59772 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: -0.56
• LOG S: -2.74
• 极化表面积: 83.46 Å^2
• 可自由旋转的化学键: 5