N-(furan-3-ylmethyl)-N-methyl-5-(propan-2-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 618277
• 分子式: C13H16N2O3
• 平均质量: 248.27774
• 单一同位素质量: 248.11609238
• SMILES: c1(C(=O)N(Cc2cocc2)C)c(ocn1)C(C)C
• Canonical SMILES: CN(C(=O)c1ncoc1C(C)C)Cc1cocc1
• InChI: InChI=1S/C13H16N2O3/c1-9(2)12-11(14-8-18-12)13(16)15(3)6-10-4-5-17-7-10/h4-5,7-9H,6H2,1-3H3
• InChIKey: ZHYHTMHOZXFZAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-5-(propan-2-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-5-isopropyl-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-(3-furylmethyl)-5-isopropyl-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5507551
• LogD (pH = 7.4): 1.5507551
• Log P: 1.5507551
• 摩尔折射率: 66.5385 cm^3
• 极化性: 24.790745 Å^3
• 极化表面积: 59.48 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: 0
• Log P: 0.61
• LOG S: -1.53
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 4