N-(2-methylpropyl)-3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamide

• ChemBase ID: 220530
• Molecular Formular: C22H29NO4
• Molecular Mass: 371.46996
• Monoisotopic Mass: 371.20965841
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CCC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)C
• InChI: InChI=1S/C22H29NO4/c1-13(2)12-23-20(24)7-6-16-14(3)17-10-15-8-9-22(4,5)27-18(15)11-19(17)26-21(16)25/h10-11,13H,6-9,12H2,1-5H3,(H,23,24)
• InChIKey: SYTDMDDFXOJHII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamide
• IUPAC Traditional name: N-(2-methylpropyl)-3-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}propanamide

Database IDs

• PubChem SID: 164276440
• PubChem CID: 17572330

CALCULATED PROPERTIES

• Acid pKa: 15.300917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7321725
• LogD (pH = 7.4): 3.7321744
• Log P: 3.7321744
• Molar Refractivity: 104.949 cm^3
• Polarizability: 40.71565 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds