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

• ChemBase ID: 196327
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C
• InChI: InChI=1S/C20H23NO4/c1-5-12(3)21-19(22)7-6-14-13(4)16-8-15-11(2)10-24-17(15)9-18(16)25-20(14)23/h8-10,12H,5-7H2,1-4H3,(H,21,22)
• InChIKey: ASXWUIINODHLRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252237
• PubChem CID: 3603489

CALCULATED PROPERTIES

• Acid pKa: 15.119615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4323823
• LogD (pH = 7.4): 3.4323838
• Log P: 3.4323838
• Molar Refractivity: 95.3477 cm^3
• Polarizability: 37.775078 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds