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

• ChemBase ID: 196579
• Molecular Formular: C22H18ClNO4
• Molecular Mass: 395.83562
• Monoisotopic Mass: 395.09243574
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc(Cl)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H18ClNO4/c1-12-11-27-19-10-20-18(9-17(12)19)13(2)16(22(26)28-20)6-7-21(25)24-15-5-3-4-14(23)8-15/h3-5,8-11H,6-7H2,1-2H3,(H,24,25)
• InChIKey: GOSDXYDJAFLOHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252489
• PubChem CID: 1801235

CALCULATED PROPERTIES

• Acid pKa: 13.850359
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7580914
• LogD (pH = 7.4): 4.7580914
• Log P: 4.7580914
• Molar Refractivity: 108.0195 cm^3
• Polarizability: 41.858223 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds