1-[6-hydroxy-4-(4-methyl-1H-imidazole-2-carbonyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 543124
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C12H18N4O3/c1-8-5-13-11(14-8)12(19)16-4-3-15(9(2)17)6-10(18)7-16/h5,10,18H,3-4,6-7H2,1-2H3,(H,13,14)
• InChIKey: LMYGBGPRQGCXJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.237289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8964341
• LogD (pH = 7.4): -1.8947213
• Log P: -1.8946377
• 摩尔折射率: 68.2371 cm^3
• 极化性: 25.850832 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.86
• LOG S: -0.86
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 1