3-(3-hydroxy-1,2-oxazol-5-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 320784
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(C(=O)C2CN(C(=O)CCc3cc(no3)O)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CCc1onc(c1)O
• InChI: InChI=1S/C16H20N4O4/c1-19-8-6-17-16(19)15(23)11-3-2-7-20(10-11)14(22)5-4-12-9-13(21)18-24-12/h6,8-9,11H,2-5,7,10H2,1H3,(H,18,21)
• InChIKey: QRNSQRMOUSJYLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]propan-1-one
• 别名: {1-[3-(3-hydroxy-5-isoxazolyl)propanoyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 5.9815745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43569908
• LogD (pH = 7.4): -0.7547059
• Log P: 0.484004
• 摩尔折射率: 86.7238 cm^3
• 极化性: 32.318085 Å^3
• 极化表面积: 101.46 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: 1
• Log P: -0.08
• LOG S: -2.87
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 5