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

• ChemBase编号: 489130
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)COCc2ccccc2)CC(CN(Cc2ncc[nH]2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)COCc1ccccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H24N4O3/c23-16-10-21(12-17-19-6-7-20-17)8-9-22(11-16)18(24)14-25-13-15-4-2-1-3-5-15/h1-7,16,23H,8-14H2,(H,19,20)
• InChIKey: ZVJIHJYYZFPYCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.612715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.894356
• LogD (pH = 7.4): -0.16885537
• Log P: -0.13663045
• 摩尔折射率: 94.2323 cm^3
• 极化性: 36.6351 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.54
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6