N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,2,5-trimethylfuran-3-carboxamide

• ChemBase编号: 829769
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: c1(C(=O)N(Cc2n(ccn2)CC)C)c(oc(c1)C)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C14H19N3O2/c1-5-17-7-6-15-13(17)9-16(4)14(18)12-8-10(2)19-11(12)3/h6-8H,5,9H2,1-4H3
• InChIKey: HBLQFNCWXZWYNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,2,5-trimethylfuran-3-carboxamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N,2,5-trimethylfuran-3-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,2,5-trimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5359746
• LogD (pH = 7.4): 1.0536025
• Log P: 1.0702599
• 摩尔折射率: 74.2823 cm^3
• 极化性: 27.27372 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.75
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3