N-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 494070
• 分子式: C17H19ClFN3O3
• 平均质量: 367.8024632
• 单一同位素质量: 367.10989738
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCc1c(F)cccc1Cl
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C17H19ClFN3O3/c18-14-4-1-5-15(19)13(14)8-20-17(24)16-7-12(25-21-16)10-22-6-2-3-11(23)9-22/h1,4-5,7,11,23H,2-3,6,8-10H2,(H,20,24)
• InChIKey: UWWGIHKMWFLUBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-5-[(3-hydroxy-1-piperidinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.684011
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44238263
• LogD (pH = 7.4): 1.773538
• Log P: 1.906038
• 摩尔折射率: 92.6606 cm^3
• 极化性: 34.732327 Å^3
• 极化表面积: 78.6 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: 2
• Log P: 2.24
• LOG S: -3.39
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5