5-[(3-hydroxypiperidin-1-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 385675
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCCc1c(C)cccc1
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCCc1ccccc1C
• InChI: InChI=1S/C19H25N3O3/c1-14-5-2-3-6-15(14)8-9-20-19(24)18-11-17(25-21-18)13-22-10-4-7-16(23)12-22/h2-3,5-6,11,16,23H,4,7-10,12-13H2,1H3,(H,20,24)
• InChIKey: ZVYSRAVCZOOCKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.212081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4976169
• LogD (pH = 7.4): 1.8288633
• Log P: 1.961374
• 摩尔折射率: 97.4356 cm^3
• 极化性: 36.668785 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.43
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6