2-{[4-(cyclopent-3-ene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid

• ChemBase ID: 673168
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: N1(C(=O)C2CC=CC2)CC(CN(Cc2c(C(=O)O)cccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C1CC=CC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C19H24N2O4/c22-16-12-20(11-15-7-3-4-8-17(15)19(24)25)9-10-21(13-16)18(23)14-5-1-2-6-14/h1-4,7-8,14,16,22H,5-6,9-13H2,(H,24,25)
• InChIKey: PGKJXJDYZCKRJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(cyclopent-3-ene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[4-(cyclopent-3-ene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid
• Synonyms: 2-{[4-(cyclopent-3-en-1-ylcarbonyl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2225325
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3833791
• LogD (pH = 7.4): -1.5252964
• Log P: -1.3858967
• Molar Refractivity: 95.8585 cm^3
• Polarizability: 36.41835 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.47
• LOG S: -2.97
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4