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

• ChemBase ID: 196491
• Molecular Formular: C23H21NO5
• Molecular Mass: 391.41654
• Monoisotopic Mass: 391.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H21NO5/c1-13-12-28-20-11-21-19(10-18(13)20)14(2)17(23(26)29-21)7-8-22(25)24-15-5-4-6-16(9-15)27-3/h4-6,9-12H,7-8H2,1-3H3,(H,24,25)
• InChIKey: DEPPEMNRJGOTQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252401
• PubChem CID: 1801016

CALCULATED PROPERTIES

• Acid pKa: 13.770708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9963758
• LogD (pH = 7.4): 3.9963756
• Log P: 3.9963758
• Molar Refractivity: 109.6779 cm^3
• Polarizability: 42.50949 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds