5-cyclopropyl-N-[2-(5-methylfuran-2-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 460358
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: c1(c(C2CC2)ocn1)C(=O)NCCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C14H16N2O3/c1-9-2-5-11(19-9)6-7-15-14(17)12-13(10-3-4-10)18-8-16-12/h2,5,8,10H,3-4,6-7H2,1H3,(H,15,17)
• InChIKey: KUHLLKZEOYKDLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[2-(5-methylfuran-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(5-methylfuran-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[2-(5-methyl-2-furyl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.158031
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0428753
• LogD (pH = 7.4): 1.0428753
• Log P: 1.0428754
• 摩尔折射率: 69.7322 cm^3
• 极化性: 25.836649 Å^3
• 极化表面积: 68.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -4.22
• 极化表面积: 68.27 Å^2
• 可自由旋转的化学键: 5