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

• ChemBase编号: 437545
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: c1(n(ccn1)C)CN1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1nccn1C
• InChI: InChI=1S/C12H20N4O2/c1-10(17)16-6-5-15(7-11(18)8-16)9-12-13-3-4-14(12)2/h3-4,11,18H,5-9H2,1-2H3
• InChIKey: RBWWWCGHSTYOKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-hydroxy-4-[(1-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{6-hydroxy-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[(1-methyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2478762
• LogD (pH = 7.4): -1.4979357
• Log P: -1.463306
• 摩尔折射率: 68.063 cm^3
• 极化性: 26.28814 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.84
• LOG S: -1.63
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2