N-(1,3-dihydroxypropan-2-yl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 424530
• 分子式: C12H19N3O5
• 平均质量: 285.29636
• 单一同位素质量: 285.13247072
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)c1noc(c1)CN1CCOCC1)CO
• InChI: InChI=1S/C12H19N3O5/c16-7-9(8-17)13-12(18)11-5-10(20-14-11)6-15-1-3-19-4-2-15/h5,9,16-17H,1-4,6-8H2,(H,13,18)
• InChIKey: DNTDERGHYYJHKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydroxypropan-2-yl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1,3-dihydroxypropan-2-yl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[2-hydroxy-1-(hydroxymethyl)ethyl]-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2825365
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0504384
• LogD (pH = 7.4): -1.8822145
• Log P: -1.8795816
• 摩尔折射率: 70.8526 cm^3
• 极化性: 26.79321 Å^3
• 极化表面积: 108.06 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: 3
• Log P: -2.86
• LOG S: -0.15
• 极化表面积: 108.06 Å^2
• 可自由旋转的化学键: 6