5-[(3-hydroxypiperidin-1-yl)methyl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 354934
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: n1c(onc1CNC(=O)c1noc(c1)CN1CC(O)CCC1)C(C)C
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C16H23N5O4/c1-10(2)16-18-14(20-25-16)7-17-15(23)13-6-12(24-19-13)9-21-5-3-4-11(22)8-21/h6,10-11,22H,3-5,7-9H2,1-2H3,(H,17,23)
• InChIKey: ZKGUNUHZNZPXHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.855455
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6661474
• LogD (pH = 7.4): 0.66602993
• Log P: 0.7985217
• 摩尔折射率: 91.4083 cm^3
• 极化性: 33.75489 Å^3
• 极化表面积: 117.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -1.56
• LOG S: -1.73
• 极化表面积: 117.52 Å^2
• 可自由旋转的化学键: 6