4-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)piperazine-2-carboxylic acid

• ChemBase ID: 710440
• Molecular Formular: C14H18N2O6S
• Molecular Mass: 342.36752
• Monoisotopic Mass: 342.08855731
• SMILES: S(=O)(=O)(N1CC(C(=O)O)NCC1)c1cc2c(OCCCO2)cc1
• Canonical SMILES: OC(=O)C1NCCN(C1)S(=O)(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C14H18N2O6S/c17-14(18)11-9-16(5-4-15-11)23(19,20)10-2-3-12-13(8-10)22-7-1-6-21-12/h2-3,8,11,15H,1,4-7,9H2,(H,17,18)
• InChIKey: BYZORAPPUKVAPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)piperazine-2-carboxylic acid
• Synonyms: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.4713244
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.7196524
• LogD (pH = 7.4): -3.0375636
• Log P: -2.7132392
• Molar Refractivity: 80.4174 cm^3
• Polarizability: 32.42604 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.09
• LOG S: -5.55
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 2