N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 725316
• 分子式: C15H25N3O4
• 平均质量: 311.3767
• 单一同位素质量: 311.1845063
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N[C@@H](C(C)(C)C)CO
• Canonical SMILES: OC[C@H](C(C)(C)C)NC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C15H25N3O4/c1-15(2,3)13(10-19)16-14(20)12-8-11(22-17-12)9-18-4-6-21-7-5-18/h8,13,19H,4-7,9-10H2,1-3H3,(H,16,20)/t13-/m1/s1
• InChIKey: GEDZAFQPXJFYSH-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.303849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2619583
• LogD (pH = 7.4): 0.43019155
• Log P: 0.43282443
• 摩尔折射率: 82.7026 cm^3
• 极化性: 31.588865 Å^3
• 极化表面积: 87.83 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: 6
• 质子供体: 2
• Log P: -1.24
• LOG S: -1.72
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 6