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

• ChemBase ID: 197118
• Molecular Formular: C27H29NO4
• Molecular Mass: 431.52346
• Monoisotopic Mass: 431.20965841
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NC(CCc1ccccc1)C
• Canonical SMILES: CC(NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)CCc1ccccc1
• InChI: InChI=1S/C27H29NO4/c1-16(10-11-20-8-6-5-7-9-20)28-26(29)13-12-21-18(3)23-14-22-17(2)19(4)31-24(22)15-25(23)32-27(21)30/h5-9,14-16H,10-13H2,1-4H3,(H,28,29)
• InChIKey: VNXNSRWALLQOBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253028
• PubChem CID: 4436630

CALCULATED PROPERTIES

• Acid pKa: 15.271625
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.210316
• LogD (pH = 7.4): 5.2103176
• Log P: 5.210318
• Molar Refractivity: 125.1934 cm^3
• Polarizability: 49.14641 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds