methyl 2-({5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl}formamido)-2-methylpropanoate

• ChemBase编号: 492833
• 分子式: C15H23N3O5
• 平均质量: 325.36022
• 单一同位素质量: 325.16377085
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC(C(=O)OC)(C)C
• Canonical SMILES: COC(=O)C(NC(=O)c1noc(c1)CN1CCC(CC1)O)(C)C
• InChI: InChI=1S/C15H23N3O5/c1-15(2,14(21)22-3)16-13(20)12-8-11(23-17-12)9-18-6-4-10(19)5-7-18/h8,10,19H,4-7,9H2,1-3H3,(H,16,20)
• InChIKey: MEKINQSOKDUIJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl}formamido)-2-methylpropanoate
• IUPAC传统名: methyl 2-({5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl}formamido)-2-methylpropanoate
• 别名: methyl 2-[({5-[(4-hydroxypiperidin-1-yl)methyl]isoxazol-3-yl}carbonyl)amino]-2-methylpropanoate

理论计算性质

JChem

• Acid pKa: 12.412719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7812781
• LogD (pH = 7.4): -0.5092493
• Log P: -0.39717713
• 摩尔折射率: 83.3085 cm^3
• 极化性: 31.720688 Å^3
• 极化表面积: 104.9 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: 7
• 质子供体: 2
• Log P: -1.93
• LOG S: -1.23
• 极化表面积: 104.9 Å^2
• 可自由旋转的化学键: 6