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

• ChemBase编号: 407471
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCc2cc(no2)O)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1)CCc1onc(c1)O
• InChI: InChI=1S/C19H21N5O4/c25-16-12-15(28-22-16)6-7-17(26)23-10-8-13(9-11-23)18-20-21-19(27)24(18)14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,21,27)(H,22,25)
• InChIKey: CXYYVPXLGDOOTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.969413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.608433
• LogD (pH = 7.4): 0.39559564
• Log P: 1.733736
• 摩尔折射率: 100.9282 cm^3
• 极化性: 37.82466 Å^3
• 极化表面积: 111.27 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: 6
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.46
• 极化表面积: 117.25 Å^2
• 可自由旋转的化学键: 5