3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[4-(furan-2-yl)butan-2-yl]propanamide

• ChemBase ID: 217631
• Molecular Formular: C24H25NO5
• Molecular Mass: 407.459
• Monoisotopic Mass: 407.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NC(CCc1occc1)C
• Canonical SMILES: CC(NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)CCc1ccco1
• InChI: InChI=1S/C24H25NO5/c1-14-13-29-21-12-22-20(11-19(14)21)16(3)18(24(27)30-22)8-9-23(26)25-15(2)6-7-17-5-4-10-28-17/h4-5,10-13,15H,6-9H2,1-3H3,(H,25,26)
• InChIKey: RFQQJABGFPEXDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[4-(furan-2-yl)butan-2-yl]propanamide
• IUPAC Traditional name: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[4-(furan-2-yl)butan-2-yl]propanamide

Database IDs

• PubChem SID: 164273541
• PubChem CID: 16407629

CALCULATED PROPERTIES

• Acid pKa: 14.851481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9150941
• LogD (pH = 7.4): 3.9150956
• Log P: 3.9150958
• Molar Refractivity: 112.5886 cm^3
• Polarizability: 44.233734 Å^3
• Polar Surface Area: 81.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds