N-(1H-imidazol-2-ylmethyl)-N,2-dimethyl-5-(propan-2-yl)furan-3-carboxamide

• ChemBase编号: 790159
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: c1(C(=O)N(Cc2ncc[nH]2)C)cc(oc1C)C(C)C
• Canonical SMILES: CN(C(=O)c1cc(oc1C)C(C)C)Cc1ncc[nH]1
• InChI: InChI=1S/C14H19N3O2/c1-9(2)12-7-11(10(3)19-12)14(18)17(4)8-13-15-5-6-16-13/h5-7,9H,8H2,1-4H3,(H,15,16)
• InChIKey: PUMVEZWCHMAIGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N,2-dimethyl-5-(propan-2-yl)furan-3-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-5-isopropyl-N,2-dimethylfuran-3-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-5-isopropyl-N,2-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.6071
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.74702114
• LogD (pH = 7.4): 1.3525633
• Log P: 1.3772712
• 摩尔折射率: 73.6326 cm^3
• 极化性: 27.351604 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.46
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4