N-benzyl-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

• ChemBase ID: 220281
• Molecular Formular: C25H27NO5
• Molecular Mass: 421.48558
• Monoisotopic Mass: 421.18892297
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCc1ccccc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCc1ccccc1)c(=O)o2
• InChI: InChI=1S/C25H27NO5/c1-15-18(12-21(27)26-14-16-8-6-5-7-9-16)24(28)30-23-17-10-11-25(2,3)31-19(17)13-20(29-4)22(15)23/h5-9,13H,10-12,14H2,1-4H3,(H,26,27)
• InChIKey: JFKMPLCXNRMZCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide
• IUPAC Traditional name: N-benzyl-2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164276191
• PubChem CID: 17572103

CALCULATED PROPERTIES

• Acid pKa: 14.552013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6101046
• LogD (pH = 7.4): 3.6101046
• Log P: 3.6101046
• Molar Refractivity: 117.6796 cm^3
• Polarizability: 45.4637 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds