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

• ChemBase ID: 196063
• Molecular Formular: C25H25NO4
• Molecular Mass: 403.4703
• Monoisotopic Mass: 403.17835829
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1ccc(cc1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)C)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C25H25NO4/c1-14(2)17-5-7-18(8-6-17)26-24(27)10-9-19-16(4)21-11-20-15(3)13-29-22(20)12-23(21)30-25(19)28/h5-8,11-14H,9-10H2,1-4H3,(H,26,27)
• InChIKey: VCSUTJDSMPTBLI-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-(propan-2-yl)phenyl]propanamide
• IUPAC Traditional name: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(4-isopropylphenyl)propanamide

Database IDs

• PubChem SID: 164251973
• PubChem CID: 1799985

CALCULATED PROPERTIES

• Acid pKa: 14.486635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.399056
• LogD (pH = 7.4): 5.399056
• Log P: 5.399056
• Molar Refractivity: 117.4055 cm^3
• Polarizability: 45.44599 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