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

• ChemBase编号: 685694
• 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)NC(CO)(CO)C
• Canonical SMILES: OCC(NC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)(CO)C
• InChI: InChI=1S/C19H24N2O5/c1-19(11-22,12-23)20-18(24)17-9-16(26-21-17)10-25-15-7-6-13-4-2-3-5-14(13)8-15/h6-9,22-23H,2-5,10-12H2,1H3,(H,20,24)
• InChIKey: BISUFZZUWJQKOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.375243
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6971548
• LogD (pH = 7.4): 1.6971507
• Log P: 1.6971548
• 摩尔折射率: 96.4316 cm^3
• 极化性: 36.415817 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: 1.78
• LOG S: -3.35
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 7