5-tert-butyl-4-[(4,5-dimethyl-2-oxo-2,3-dihydro-1,3-oxazol-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 504853
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: n1(c(=O)oc(c1C)C)Cc1c(oc(c1)C(=O)N)C(C)(C)C
• Canonical SMILES: NC(=O)c1oc(c(c1)Cn1c(=O)oc(c1C)C)C(C)(C)C
• InChI: InChI=1S/C15H20N2O4/c1-8-9(2)20-14(19)17(8)7-10-6-11(13(16)18)21-12(10)15(3,4)5/h6H,7H2,1-5H3,(H2,16,18)
• InChIKey: MOCIJKZEYHEFAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-[(4,5-dimethyl-2-oxo-2,3-dihydro-1,3-oxazol-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-[(4,5-dimethyl-2-oxo-1,3-oxazol-3-yl)methyl]furan-2-carboxamide
• 别名: 5-tert-butyl-4-[(4,5-dimethyl-2-oxo-1,3-oxazol-3(2H)-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.725326
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7276577
• LogD (pH = 7.4): 1.7276579
• Log P: 1.7276577
• 摩尔折射率: 79.555 cm^3
• 极化性: 29.361423 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.11
• 极化表面积: 91.37 Å^2
• 可自由旋转的化学键: 4