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

• ChemBase ID: 196424
• Molecular Formular: C26H27NO4
• Molecular Mass: 417.49688
• Monoisotopic Mass: 417.19400835
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1ccc(cc1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)C)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C26H27NO4/c1-14(2)18-6-8-19(9-7-18)27-25(28)11-10-20-16(4)22-12-21-15(3)17(5)30-23(21)13-24(22)31-26(20)29/h6-9,12-14H,10-11H2,1-5H3,(H,27,28)
• InChIKey: PBEDDWGPWGFDEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252334
• PubChem CID: 1800834

CALCULATED PROPERTIES

• Acid pKa: 14.486635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.5986176
• LogD (pH = 7.4): 5.5986176
• Log P: 5.5986176
• Molar Refractivity: 122.5552 cm^3
• Polarizability: 47.210487 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds