5-{2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid

• ChemBase ID: 464642
• Molecular Formular: C19H22N2O6
• Molecular Mass: 374.38778
• Monoisotopic Mass: 374.14778643
• SMILES: N1(C(C(=O)NCC1)C)Cc1cc(c(OCc2oc(C(=O)O)cc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccc(o1)C(=O)O)CN1CCNC(=O)C1C
• InChI: InChI=1S/C19H22N2O6/c1-12-18(22)20-7-8-21(12)10-13-3-5-15(17(9-13)25-2)26-11-14-4-6-16(27-14)19(23)24/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: VWCMBTUXTUNKBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid
• IUPAC Traditional name: 5-{2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid
• Synonyms: 5-({2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxy}methyl)-2-furoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1114388
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.312315
• LogD (pH = 7.4): -2.163697
• Log P: -1.199696
• Molar Refractivity: 96.9927 cm^3
• Polarizability: 37.286507 Å^3
• Polar Surface Area: 101.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.08
• LOG S: -3.31
• Polar Surface Area: 101.24 Å^2
• Rotatable Bonds: 7