1-(6-hydroxy-4-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 409519
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: c1(n(ccn1)CCOC)CN1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: COCCn1ccnc1CN1CCN(CC(C1)O)C(=O)C
• InChI: InChI=1S/C14H24N4O3/c1-12(19)18-6-5-16(9-13(20)10-18)11-14-15-3-4-17(14)7-8-21-2/h3-4,13,20H,5-11H2,1-2H3
• InChIKey: CEELVIZGWYAEDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-4-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-4-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2208111
• LogD (pH = 7.4): -1.5380071
• Log P: -1.5102814
• 摩尔折射率: 79.1065 cm^3
• 极化性: 30.677895 Å^3
• 极化表面积: 70.83 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: -0.83
• LOG S: -1.96
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5