N-(propan-2-yl)-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 212436
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CC(NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)C
• InChI: InChI=1S/C21H25NO4/c1-10(2)22-18(23)8-7-15-12(4)17-9-16-11(3)14(6)25-19(16)13(5)20(17)26-21(15)24/h9-10H,7-8H2,1-6H3,(H,22,23)
• InChIKey: VWQJIKAKZOZJPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-isopropyl-3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164268346
• PubChem CID: 4964931

CALCULATED PROPERTIES

• Acid pKa: 15.172129
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6228435
• LogD (pH = 7.4): 3.6228442
• Log P: 3.6228442
• Molar Refractivity: 101.0146 cm^3
• Polarizability: 39.46261 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