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

• ChemBase编号: 394437
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCC(O)COC
• Canonical SMILES: COCC(CNC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)O
• InChI: InChI=1S/C19H24N2O5/c1-24-11-15(22)10-20-19(23)18-9-17(26-21-18)12-25-16-7-6-13-4-2-3-5-14(13)8-16/h6-9,15,22H,2-5,10-12H2,1H3,(H,20,23)
• InChIKey: HJEPZJDPCNXGGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.143763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0597045
• LogD (pH = 7.4): 2.0596976
• Log P: 2.0597045
• 摩尔折射率: 96.5446 cm^3
• 极化性: 36.485542 Å^3
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.33
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 8