N-(2-methoxy-2-methylpropyl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 772946
• 分子式: C14H23N3O4
• 平均质量: 297.35012
• 单一同位素质量: 297.16885623
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCC(OC)(C)C
• Canonical SMILES: COC(CNC(=O)c1noc(c1)CN1CCOCC1)(C)C
• InChI: InChI=1S/C14H23N3O4/c1-14(2,19-3)10-15-13(18)12-8-11(21-16-12)9-17-4-6-20-7-5-17/h8H,4-7,9-10H2,1-3H3,(H,15,18)
• InChIKey: YXMHMOVFQXOICD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-2-methylpropyl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2-methoxy-2-methylpropyl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(2-methoxy-2-methylpropyl)-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.182603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07986262
• LogD (pH = 7.4): 0.08839658
• Log P: 0.09103152
• 摩尔折射率: 78.6983 cm^3
• 极化性: 29.82933 Å^3
• 极化表面积: 76.83 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: 1
• Log P: -1.61
• LOG S: -1.3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6