2-{6-hydroxy-4-[3-(1H-imidazol-2-yl)benzoyl]-1,4-diazepan-1-yl}acetic acid

• ChemBase编号: 710651
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(CN(CC(=O)O)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cccc(c1)c1ncc[nH]1)CC(=O)O
• InChI: InChI=1S/C17H20N4O4/c22-14-9-20(11-15(23)24)6-7-21(10-14)17(25)13-3-1-2-12(8-13)16-18-4-5-19-16/h1-5,8,14,22H,6-7,9-11H2,(H,18,19)(H,23,24)
• InChIKey: NGSZZYTZLDAWAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2665186
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.3812501
• LogD (pH = 7.4): -2.7831898
• Log P: -2.7730634
• 摩尔折射率: 101.0834 cm^3
• 极化性: 35.099472 Å^3
• 极化表面积: 109.76 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: -0.33
• LOG S: -4.81
• 极化表面积: 109.76 Å^2
• 可自由旋转的化学键: 4