5-(hydroxymethyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]furan-2-carboxamide

• ChemBase编号: 759607
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: n1c([nH]cc1C)C(NC(=O)c1oc(cc1)CO)CC
• Canonical SMILES: CCC(c1nc(c[nH]1)C)NC(=O)c1ccc(o1)CO
• InChI: InChI=1S/C13H17N3O3/c1-3-10(12-14-6-8(2)15-12)16-13(18)11-5-4-9(7-17)19-11/h4-6,10,17H,3,7H2,1-2H3,(H,14,15)(H,16,18)
• InChIKey: UZECRCRNGNMKNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]furan-2-carboxamide
• IUPAC传统名: 5-(hydroxymethyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]furan-2-carboxamide
• 别名: 5-(hydroxymethyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.326757
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.41793856
• LogD (pH = 7.4): 0.14589575
• Log P: 0.16228653
• 摩尔折射率: 69.6212 cm^3
• 极化性: 26.247837 Å^3
• 极化表面积: 91.15 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: 3
• Log P: -0.17
• LOG S: -2.29
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 5