N-[3-(propan-2-yloxy)propyl]-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 197181
• Molecular Formular: C23H29NO5
• Molecular Mass: 399.48006
• Monoisotopic Mass: 399.20457303
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCCOC(C)C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCCOC(C)C
• InChI: InChI=1S/C23H29NO5/c1-13(2)27-10-6-9-24-22(25)8-7-17-15(4)19-11-18-14(3)16(5)28-20(18)12-21(19)29-23(17)26/h11-13H,6-10H2,1-5H3,(H,24,25)
• InChIKey: RBWDEBRMFHPACI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(propan-2-yloxy)propyl]-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164253091
• PubChem CID: 1750573

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.283049
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.122406
• LogD (pH = 7.4): 3.122407
• Log P: 3.122407
• Molar Refractivity: 111.8823 cm^3
• Polarizability: 43.914524 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 8

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds