1-(4-butyl-6-hydroxy-1,4-diazepan-1-yl)-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 555775
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: N1(C(=O)Cn2cncc2)CC(CN(CC1)CCCC)O
• Canonical SMILES: CCCCN1CCN(CC(C1)O)C(=O)Cn1cncc1
• InChI: InChI=1S/C14H24N4O2/c1-2-3-5-16-7-8-18(10-13(19)9-16)14(20)11-17-6-4-15-12-17/h4,6,12-13,19H,2-3,5,7-11H2,1H3
• InChIKey: AIPCNQVCNWEPPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.497227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.490043
• LogD (pH = 7.4): -1.253084
• Log P: -0.26247168
• 摩尔折射率: 77.4959 cm^3
• 极化性: 30.03819 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 0.34
• LOG S: -2.85
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5