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

• ChemBase编号: 413057
• 分子式: C14H18N2O2S
• 平均质量: 278.36992
• 单一同位素质量: 278.10889883
• SMILES: c1(nc(sc1)CCC)C(=O)NCCc1oc(cc1)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C14H18N2O2S/c1-3-4-13-16-12(9-19-13)14(17)15-8-7-11-6-5-10(2)18-11/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,17)
• InChIKey: HPWJYUSFJMIFCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.31
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.404613
• LogD (pH = 7.4): 2.4046154
• Log P: 2.4046154
• 摩尔折射率: 75.5567 cm^3
• 极化性: 28.33741 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.612978
• 质子受体: 2