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

• ChemBase编号: 679817
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)O
• InChI: InChI=1S/C18H22N2O5/c21-10-14(22)9-19-18(23)17-8-16(25-20-17)11-24-15-6-5-12-3-1-2-4-13(12)7-15/h5-8,14,21-22H,1-4,9-11H2,(H,19,23)
• InChIKey: QGQUHLHVDDYODE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.142502
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.416578
• LogD (pH = 7.4): 1.4165711
• Log P: 1.4165782
• 摩尔折射率: 91.7934 cm^3
• 极化性: 34.585686 Å^3
• 极化表面积: 104.82 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: 6
• 质子供体: 3
• Log P: 0.87
• LOG S: -2.47
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 7