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

• ChemBase ID: 710651
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-hydroxy-4-[3-(1H-imidazol-2-yl)benzoyl]-1,4-diazepan-1-yl}acetic acid
• IUPAC Traditional name: {6-hydroxy-4-[3-(1H-imidazol-2-yl)benzoyl]-1,4-diazepan-1-yl}acetic acid
• Synonyms: {6-hydroxy-4-[3-(1H-imidazol-2-yl)benzoyl]-1,4-diazepan-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2665186
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.3812501
• LogD (pH = 7.4): -2.7831898
• Log P: -2.7730634
• Molar Refractivity: 101.0834 cm^3
• Polarizability: 35.099472 Å^3
• Polar Surface Area: 109.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.33
• LOG S: -4.81
• Polar Surface Area: 109.76 Å^2
• Rotatable Bonds: 4