5-({2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}methyl)-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 707070
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: c1(n(Cc2oc(C(=O)N(C)C)cc2)ccn1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nccn1Cc1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C16H17N3O4/c1-18(2)16(21)14-6-3-11(22-14)9-19-8-7-17-15(19)13-5-4-12(10-20)23-13/h3-8,20H,9-10H2,1-2H3
• InChIKey: YJFSXYOGYVXCLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}methyl)-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-({2-[5-(hydroxymethyl)furan-2-yl]imidazol-1-yl}methyl)-N,N-dimethylfuran-2-carboxamide
• 别名: 5-({2-[5-(hydroxymethyl)-2-furyl]-1H-imidazol-1-yl}methyl)-N,N-dimethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.705256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23954329
• LogD (pH = 7.4): 0.3177192
• Log P: 0.3188334
• 摩尔折射率: 93.8482 cm^3
• 极化性: 31.541239 Å^3
• 极化表面积: 84.64 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: 5
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.02
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 5