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

• ChemBase ID: 218196
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)C
• InChI: InChI=1S/C21H28N2O4/c1-13-15-10-14-6-7-21(2,3)27-17(14)12-18(15)26-20(25)16(13)11-19(24)22-8-9-23(4)5/h10,12H,6-9,11H2,1-5H3,(H,22,24)
• InChIKey: AOHVZWAAZLJTQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274106
• PubChem CID: 16408174

CALCULATED PROPERTIES

• Acid pKa: 14.735059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.826196
• LogD (pH = 7.4): 0.922299
• Log P: 2.061947
• Molar Refractivity: 104.6229 cm^3
• Polarizability: 40.40392 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds