N-(3-methoxypropyl)-3-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}propanamide

• ChemBase ID: 224779
• Molecular Formular: C25H33NO5
• Molecular Mass: 427.53322
• Monoisotopic Mass: 427.23587316
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CCC(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2
• InChI: InChI=1S/C25H33NO5/c1-17-19(7-8-23(27)26-13-6-14-29-2)24(28)30-22-16-21-18(15-20(17)22)9-12-25(31-21)10-4-3-5-11-25/h15-16H,3-14H2,1-2H3,(H,26,27)
• InChIKey: HCCNCGZJCCWPDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-3-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}propanamide
• IUPAC Traditional name: N-(3-methoxypropyl)-3-{6'-methyl-8'-oxo-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}propanamide

Database IDs

• PubChem SID: 164280689
• PubChem CID: 52905304

CALCULATED PROPERTIES

• Acid pKa: 15.228974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.526742
• LogD (pH = 7.4): 3.5267432
• Log P: 3.5267432
• Molar Refractivity: 118.9605 cm^3
• Polarizability: 46.21145 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds