N-(3-hydroxybutyl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 522752
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCCC(O)C
• Canonical SMILES: CC(CCNC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)O
• InChI: InChI=1S/C19H24N2O4/c1-13(22)8-9-20-19(23)18-11-17(25-21-18)12-24-16-7-6-14-4-2-3-5-15(14)10-16/h6-7,10-11,13,22H,2-5,8-9,12H2,1H3,(H,20,23)
• InChIKey: KUSREIYSHYRHCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxybutyl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(3-hydroxybutyl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(3-hydroxybutyl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.179214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5234478
• LogD (pH = 7.4): 2.5234416
• Log P: 2.5234478
• 摩尔折射率: 95.1151 cm^3
• 极化性: 35.760887 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.34
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7