N-(furan-3-ylmethyl)-N-methyl-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 442914
• 分子式: C13H16N2O3
• 平均质量: 248.27774
• 单一同位素质量: 248.11609238
• SMILES: c1(noc(c1)CCC)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C13H16N2O3/c1-3-4-11-7-12(14-18-11)13(16)15(2)8-10-5-6-17-9-10/h5-7,9H,3-4,8H2,1-2H3
• InChIKey: ZIULQHFUYNUPER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-(3-furylmethyl)-N-methyl-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.053005
• LogD (pH = 7.4): 2.053005
• Log P: 2.053005
• 摩尔折射率: 67.4005 cm^3
• 极化性: 24.794117 Å^3
• 极化表面积: 59.48 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: 0
• Log P: 0.76
• LOG S: -1.66
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 5