1-[5-(hydroxymethyl)furan-2-carbonyl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol

• ChemBase编号: 344190
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: N1(C(=O)c2oc(cc2)CO)CC(CN(Cc2ncc[nH]2)CC1)O
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCN(CC(C1)O)Cc1ncc[nH]1
• InChI: InChI=1S/C15H20N4O4/c20-10-12-1-2-13(23-12)15(22)19-6-5-18(7-11(21)8-19)9-14-16-3-4-17-14/h1-4,11,20-21H,5-10H2,(H,16,17)
• InChIKey: WZGFZEDOZZWUGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(hydroxymethyl)furan-2-carbonyl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-[5-(hydroxymethyl)furan-2-carbonyl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol
• 别名: 1-[5-(hydroxymethyl)-2-furoyl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 12.573787
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3151739
• LogD (pH = 7.4): -1.6483555
• Log P: -1.6199095
• 摩尔折射率: 82.9211 cm^3
• 极化性: 31.461636 Å^3
• 极化表面积: 105.83 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: 6
• 质子供体: 3
• Log P: -1.57
• LOG S: -1.5
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 4