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

• ChemBase编号: 435046
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: n1c(noc1CNC(=O)c1noc(c1)CN1CC(O)CCC1)c1ccccc1
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O4/c25-14-7-4-8-24(11-14)12-15-9-16(22-27-15)19(26)20-10-17-21-18(23-28-17)13-5-2-1-3-6-13/h1-3,5-6,9,14,25H,4,7-8,10-12H2,(H,20,26)
• InChIKey: KQIHBELQCUPXDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.802816
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.008431462
• LogD (pH = 7.4): 1.3237383
• Log P: 1.4562298
• 摩尔折射率: 112.9936 cm^3
• 极化性: 38.50186 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: 0.07
• LOG S: -3.37
• 极化表面积: 117.52 Å^2
• 可自由旋转的化学键: 6