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

• ChemBase ID: 214675
• Molecular Formular: C21H27NO5
• Molecular Mass: 373.44278
• Monoisotopic Mass: 373.18892297
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C21H27NO5/c1-13-15-10-14-6-7-21(2,3)27-17(14)12-18(15)26-20(24)16(13)11-19(23)22-8-5-9-25-4/h10,12H,5-9,11H2,1-4H3,(H,22,23)
• InChIKey: XMZPMRRJTYGDTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270585
• PubChem CID: 4968052

CALCULATED PROPERTIES

• Acid pKa: 14.722888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0562868
• LogD (pH = 7.4): 2.0562868
• Log P: 2.0562868
• Molar Refractivity: 102.5127 cm^3
• Polarizability: 39.582916 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds