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

• ChemBase ID: 214652
• Molecular Formular: C23H21NO5
• Molecular Mass: 391.41654
• Monoisotopic Mass: 391.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C23H21NO5/c1-14-16-10-18-19(15-6-3-2-4-7-15)13-28-20(18)12-21(16)29-23(27)17(14)11-22(26)24-8-5-9-25/h2-4,6-7,10,12-13,25H,5,8-9,11H2,1H3,(H,24,26)
• InChIKey: ITSSIHQZMABJAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164270562
• PubChem CID: 4968011

CALCULATED PROPERTIES

• Acid pKa: 14.701813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1955714
• LogD (pH = 7.4): 2.1955714
• Log P: 2.1955717
• Molar Refractivity: 108.308 cm^3
• Polarizability: 43.908115 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