3-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 674036
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: c1(c(onc1C)C)CCC(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)CCc1c(C)noc1C)C
• InChI: InChI=1S/C15H20N2O3/c1-10-5-6-13(19-10)9-17(4)15(18)8-7-14-11(2)16-20-12(14)3/h5-6H,7-9H2,1-4H3
• InChIKey: KLBGOIPXADQTJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-(3,5-dimethyl-4-isoxazolyl)-N-methyl-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3756764
• LogD (pH = 7.4): 1.3757296
• Log P: 1.3757303
• 摩尔折射率: 76.9186 cm^3
• 极化性: 28.505634 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: 0.93
• LOG S: -3.06
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 5