1-(6-fluoro-1H-1,3-benzodiazole-2-carbonyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 792321
• Molecular Formular: C14H15FN4O3
• Molecular Mass: 306.2923032
• Monoisotopic Mass: 306.11281858
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N1CC(C(=O)O)CNCC1
• Canonical SMILES: OC(=O)C1CNCCN(C1)C(=O)c1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C14H15FN4O3/c15-9-1-2-10-11(5-9)18-12(17-10)13(20)19-4-3-16-6-8(7-19)14(21)22/h1-2,5,8,16H,3-4,6-7H2,(H,17,18)(H,21,22)
• InChIKey: CKBLEHKMLQUGEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-fluoro-1H-1,3-benzodiazole-2-carbonyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(5-fluoro-3H-1,3-benzodiazole-2-carbonyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-[(6-fluoro-1H-benzimidazol-2-yl)carbonyl]-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.080417
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.263341
• LogD (pH = 7.4): -2.3248649
• Log P: -2.2641861
• Molar Refractivity: 75.1302 cm^3
• Polarizability: 29.591991 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.01
• LOG S: -2.75
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 2