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

• ChemBase ID: 213116
• Molecular Formular: C20H23NO5
• Molecular Mass: 357.40032
• Monoisotopic Mass: 357.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCCO
• Canonical SMILES: Cc1c(CCC(=O)NCCCO)c(=O)oc2c1cc1c(C)c(oc1c2)C
• InChI: InChI=1S/C20H23NO5/c1-11-13(3)25-17-10-18-16(9-15(11)17)12(2)14(20(24)26-18)5-6-19(23)21-7-4-8-22/h9-10,22H,4-8H2,1-3H3,(H,21,23)
• InChIKey: JHXVLUCSJOTZMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269026
• PubChem CID: 4966618

CALCULATED PROPERTIES

• Acid pKa: 15.040504
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7058965
• LogD (pH = 7.4): 1.7058976
• Log P: 1.7058976
• Molar Refractivity: 97.9637 cm^3
• Polarizability: 38.321953 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds