4-(azepan-1-ylmethyl)-7-methoxy-2H-chromen-2-one

• ChemBase ID: 206533
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)CN1CCCCCC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CN1CCCCCC1
• InChI: InChI=1S/C17H21NO3/c1-20-14-6-7-15-13(10-17(19)21-16(15)11-14)12-18-8-4-2-3-5-9-18/h6-7,10-11H,2-5,8-9,12H2,1H3
• InChIKey: IQDBRQIFFRQXAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-ylmethyl)-7-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 4-(azepan-1-ylmethyl)-7-methoxychromen-2-one

Database IDs

• PubChem SID: 164262443
• PubChem CID: 1775876

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.1906365
• LogD (pH = 7.4): 1.5675195
• Log P: 2.647993
• Molar Refractivity: 82.5383 cm^3
• Polarizability: 31.900646 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds