N-[2-(5-methylfuran-2-yl)ethyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 708428
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCc1oc(cc1)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCc1ccc(o1)C
• InChI: InChI=1S/C16H23N3O2/c1-11(2)15-17-9-10-19(15)13(4)16(20)18-8-7-14-6-5-12(3)21-14/h5-6,9-11,13H,7-8H2,1-4H3,(H,18,20)
• InChIKey: REJGMBVKTUYLND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)ethyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-[2-(5-methylfuran-2-yl)ethyl]propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[2-(5-methyl-2-furyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.047254
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0020599
• LogD (pH = 7.4): 1.8201351
• Log P: 1.9527606
• 摩尔折射率: 81.8676 cm^3
• 极化性: 31.23226 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.81
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 6