N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamide

• ChemBase ID: 223009
• Molecular Formular: C27H29NO6
• Molecular Mass: 463.52226
• Monoisotopic Mass: 463.19948765
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CCC(=O)Nc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCCO2)CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C27H29NO6/c1-16-19(6-8-25(29)28-18-5-7-21-24(14-18)32-12-4-11-31-21)26(30)33-23-15-22-17(13-20(16)23)9-10-27(2,3)34-22/h5,7,13-15H,4,6,8-12H2,1-3H3,(H,28,29)
• InChIKey: OBDDRFUABDSZAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}propanamide

Database IDs

• PubChem SID: 164278919
• PubChem CID: 45490635

CALCULATED PROPERTIES

• Acid pKa: 14.293612
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.078532
• LogD (pH = 7.4): 4.078532
• Log P: 4.078532
• Molar Refractivity: 128.586 cm^3
• Polarizability: 49.094463 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds