5-{[6-hydroxy-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 548683
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(C(=O)N(C)C)oc(cc1)CN1CC(CN(Cc2ncc[nH]2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)Cc1ncc[nH]1)Cc1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C17H25N5O3/c1-20(2)17(24)15-4-3-14(25-15)11-21-7-8-22(10-13(23)9-21)12-16-18-5-6-19-16/h3-6,13,23H,7-12H2,1-2H3,(H,18,19)
• InChIKey: CEHSUCOLJRPWDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[6-hydroxy-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-{[6-hydroxy-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• 别名: 5-{[6-hydroxy-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-N,N-dimethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 12.612952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2855847
• LogD (pH = 7.4): -1.1806719
• Log P: -0.91116303
• 摩尔折射率: 94.6479 cm^3
• 极化性: 35.992733 Å^3
• 极化表面积: 88.84 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: 6
• 质子供体: 2
• Log P: -1.05
• LOG S: -2.15
• 极化表面积: 88.84 Å^2
• 可自由旋转的化学键: 5