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

• ChemBase ID: 214420
• Molecular Formular: C27H29NO5
• Molecular Mass: 447.52286
• Monoisotopic Mass: 447.20457303
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)NCCCOC(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCCCOC(C)C
• InChI: InChI=1S/C27H29NO5/c1-16(2)31-12-8-11-28-25(29)14-21-17(3)20-13-22-24(15-23(20)33-27(21)30)32-18(4)26(22)19-9-6-5-7-10-19/h5-7,9-10,13,15-16H,8,11-12,14H2,1-4H3,(H,28,29)
• InChIKey: XYJYLTZYEKRCND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270330
• PubChem CID: 4869986

CALCULATED PROPERTIES

• Acid pKa: 14.758827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8116424
• LogD (pH = 7.4): 3.8116424
• Log P: 3.8116424
• Molar Refractivity: 127.3763 cm^3
• Polarizability: 51.27968 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds