N-(1-phenylethyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 213936
• Molecular Formular: C25H27NO4
• Molecular Mass: 405.48618
• Monoisotopic Mass: 405.19400835
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NC(c1ccccc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NC(c1ccccc1)C
• InChI: InChI=1S/C25H27NO4/c1-15-19-12-18-10-11-25(3,4)30-21(18)14-22(19)29-24(28)20(15)13-23(27)26-16(2)17-8-6-5-7-9-17/h5-9,12,14,16H,10-11,13H2,1-4H3,(H,26,27)
• InChIKey: IPSOWELRKOENJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269846
• PubChem CID: 4869162

CALCULATED PROPERTIES

• Acid pKa: 14.611456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.184351
• LogD (pH = 7.4): 4.184351
• Log P: 4.184351
• Molar Refractivity: 115.6352 cm^3
• Polarizability: 44.780434 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds