1-(furan-2-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 686749
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: N1(C(=O)c2occc2)CC(C(=O)O)CN(CC1)C1CCOCC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)c1ccco1)C1CCOCC1
• InChI: InChI=1S/C16H22N2O5/c19-15(14-2-1-7-23-14)18-6-5-17(10-12(11-18)16(20)21)13-3-8-22-9-4-13/h1-2,7,12-13H,3-6,8-11H2,(H,20,21)
• InChIKey: VNHVKRCGSDHDLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(furan-2-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(2-furoyl)-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5585282
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9201374
• LogD (pH = 7.4): -2.9372373
• Log P: -2.9179327
• Molar Refractivity: 82.6872 cm^3
• Polarizability: 31.671097 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.88
• LOG S: -3.16
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 3