1-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-imidazol-4-yl)ethan-1-one

• ChemBase编号: 592952
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: N1(C(=O)Cc2nc[nH]c2)CC(CN(Cc2occc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cc1c[nH]cn1)Cc1ccco1
• InChI: InChI=1S/C15H20N4O3/c20-13-8-18(10-14-2-1-5-22-14)3-4-19(9-13)15(21)6-12-7-16-11-17-12/h1-2,5,7,11,13,20H,3-4,6,8-10H2,(H,16,17)
• InChIKey: HYXNOBHKYXKZLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-imidazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-imidazol-4-yl)ethanone
• 别名: 1-(2-furylmethyl)-4-(1H-imidazol-4-ylacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 12.985132
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7325368
• LogD (pH = 7.4): -0.67011625
• Log P: -0.47971168
• 摩尔折射率: 80.5801 cm^3
• 极化性: 31.00094 Å^3
• 极化表面积: 85.6 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: 5
• 质子供体: 2
• Log P: -0.94
• LOG S: -1.93
• 极化表面积: 85.6 Å^2
• 可自由旋转的化学键: 4