1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one

• ChemBase编号: 344354
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H21FN4O3/c1-11(23)21-6-7-22(10-13(24)9-21)17(25)5-4-16-19-14-3-2-12(18)8-15(14)20-16/h2-3,8,13,24H,4-7,9-10H2,1H3,(H,19,20)
• InChIKey: YZLFUGGEDZDTBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• IUPAC传统名: 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• 别名: 1-acetyl-4-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 11.899728
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.80295855
• LogD (pH = 7.4): -0.5698564
• Log P: -0.5657781
• 摩尔折射率: 88.4183 cm^3
• 极化性: 35.073483 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.14
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3