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

• ChemBase编号: 841465
• 分子式: C18H22ClN3O4
• 平均质量: 379.83798
• 单一同位素质量: 379.12988388
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCC(c1c(Cl)cccc1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCC(c1ccccc1Cl)O
• InChI: InChI=1S/C18H22ClN3O4/c19-15-4-2-1-3-14(15)17(24)10-20-18(25)16-9-13(26-21-16)11-22-7-5-12(23)6-8-22/h1-4,9,12,17,23-24H,5-8,10-11H2,(H,20,25)
• InChIKey: XGRPSJUKKSAGCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.172781
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.70877814
• LogD (pH = 7.4): 0.56345725
• Log P: 0.67559826
• 摩尔折射率: 98.6275 cm^3
• 极化性: 37.469242 Å^3
• 极化表面积: 98.83 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: 6
• 质子供体: 3
• Log P: -0.82
• LOG S: -2.58
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 6