2-{6-hydroxy-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-1-yl}acetamide

• ChemBase编号: 392630
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: C(=O)(N1CC(CN(CC(=O)N)CC1)O)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1ccccc1c1n[nH]cn1)CC(=O)N
• InChI: InChI=1S/C16H20N6O3/c17-14(24)9-21-5-6-22(8-11(23)7-21)16(25)13-4-2-1-3-12(13)15-18-10-19-20-15/h1-4,10-11,23H,5-9H2,(H2,17,24)(H,18,19,20)
• InChIKey: PBLSXMDHBKBUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-hydroxy-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-1-yl}acetamide
• IUPAC传统名: 2-{6-hydroxy-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-1-yl}acetamide
• 别名: 2-{6-hydroxy-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 8.8239355
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4640195
• LogD (pH = 7.4): -0.89172006
• Log P: -0.85973394
• 摩尔折射率: 103.1218 cm^3
• 极化性: 34.93063 Å^3
• 极化表面积: 128.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -2.28
• LOG S: -1.07
• 极化表面积: 128.44 Å^2
• 可自由旋转的化学键: 4