4-{[bis(2-methoxyethyl)amino]methyl}-6-hydroxy-7-phenyl-2H-chromen-2-one

• ChemBase ID: 207690
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)c1ccccc1)CN(CCOC)CCOC
• Canonical SMILES: COCCN(Cc1cc(=O)oc2c1cc(O)c(c2)c1ccccc1)CCOC
• InChI: InChI=1S/C22H25NO5/c1-26-10-8-23(9-11-27-2)15-17-12-22(25)28-21-14-18(20(24)13-19(17)21)16-6-4-3-5-7-16/h3-7,12-14,24H,8-11,15H2,1-2H3
• InChIKey: IMMYOBHEIKEFEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[bis(2-methoxyethyl)amino]methyl}-6-hydroxy-7-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 4-{[bis(2-methoxyethyl)amino]methyl}-6-hydroxy-7-phenylchromen-2-one

Database IDs

• PubChem SID: 164263600
• PubChem CID: 1780601

CALCULATED PROPERTIES

• Acid pKa: 9.084632
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.83483577
• LogD (pH = 7.4): 2.4337783
• Log P: 2.620912
• Molar Refractivity: 108.5362 cm^3
• Polarizability: 43.05076 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds