8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-2-methyl-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H-chromen-4-one

• ChemBase ID: 191062
• Molecular Formular: C27H31N3O3
• Molecular Mass: 445.55334
• Monoisotopic Mass: 445.23654187
• SMILES: c1(c2c(=O)c3c(c(c(c(c3)CC)O)CN3CCCCCC3)oc2C)nc2c(n1C)cccc2
• Canonical SMILES: CCc1cc2c(c(c1O)CN1CCCCCC1)oc(c(c2=O)c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C27H31N3O3/c1-4-18-15-19-25(32)23(27-28-21-11-7-8-12-22(21)29(27)3)17(2)33-26(19)20(24(18)31)16-30-13-9-5-6-10-14-30/h7-8,11-12,15,31H,4-6,9-10,13-14,16H2,1-3H3
• InChIKey: FFWXSQCCIFMLOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-2-methyl-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H-chromen-4-one
• IUPAC Traditional name: 8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-2-methyl-3-(1-methyl-1,3-benzodiazol-2-yl)chromen-4-one

Database IDs

• PubChem SID: 164246972
• PubChem CID: 3720898

CALCULATED PROPERTIES

• Acid pKa: 5.228975
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7867515
• LogD (pH = 7.4): 3.9594476
• Log P: 3.9606721
• Molar Refractivity: 131.7525 cm^3
• Polarizability: 51.104424 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds