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

• ChemBase ID: 191086
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: c1(c2c(=O)oc3c(CN4CCCCCC4)c(ccc3c2)O)nc2c(n1C)cccc2
• Canonical SMILES: Oc1ccc2c(c1CN1CCCCCC1)oc(=O)c(c2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H25N3O3/c1-26-20-9-5-4-8-19(20)25-23(26)17-14-16-10-11-21(28)18(22(16)30-24(17)29)15-27-12-6-2-3-7-13-27/h4-5,8-11,14,28H,2-3,6-7,12-13,15H2,1H3
• InChIKey: IFELNQIONKPPGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246996
• PubChem CID: 5506032

CALCULATED PROPERTIES

• Acid pKa: 6.5491967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.856597
• LogD (pH = 7.4): 2.8509169
• Log P: 2.8879893
• Molar Refractivity: 116.5517 cm^3
• Polarizability: 45.740135 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