3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]propanamide

• ChemBase ID: 218063
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N[C@@H]([C@H](CC)C)CO
• Canonical SMILES: OC[C@H]([C@H](CC)C)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H27NO5/c1-5-12(2)18(10-24)23-21(25)7-6-15-14(4)17-8-16-13(3)11-27-19(16)9-20(17)28-22(15)26/h8-9,11-12,18,24H,5-7,10H2,1-4H3,(H,23,25)/t12-,18+/m0/s1
• InChIKey: YGKYKSVDXXOWNB-KPZWWZAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]propanamide
• IUPAC Traditional name: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]propanamide

Database IDs

• PubChem SID: 164273973
• PubChem CID: 16408044

CALCULATED PROPERTIES

• Acid pKa: 14.7740965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.195013
• LogD (pH = 7.4): 3.1950154
• Log P: 3.1950154
• Molar Refractivity: 105.964 cm^3
• Polarizability: 42.0794 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds