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

• ChemBase ID: 356253
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: N1(C(=O)c2cocc2)CC(CN(Cc2ccc(C(=O)O)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cocc1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H20N2O5/c21-16-10-19(9-13-1-3-14(4-2-13)18(23)24)6-7-20(11-16)17(22)15-5-8-25-12-15/h1-5,8,12,16,21H,6-7,9-11H2,(H,23,24)
• InChIKey: OUKDYAFCZUYLRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(furan-3-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[4-(furan-3-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid
• Synonyms: 4-{[4-(3-furoyl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6767704
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6059288
• LogD (pH = 7.4): -1.9021616
• Log P: -1.6133984
• Molar Refractivity: 91.3246 cm^3
• Polarizability: 34.47546 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.77
• LOG S: -2.37
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 4