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

• ChemBase ID: 214254
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)C
• InChI: InChI=1S/C22H30N2O4/c1-14-16-11-15-7-8-22(2,3)28-18(15)13-19(16)27-21(26)17(14)12-20(25)23-9-6-10-24(4)5/h11,13H,6-10,12H2,1-5H3,(H,23,25)
• InChIKey: VBWVHLCDHFGIDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270164
• PubChem CID: 4869727

CALCULATED PROPERTIES

• Acid pKa: 14.775575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2019454
• LogD (pH = 7.4): 0.22925343
• Log P: 2.121907
• Molar Refractivity: 109.4883 cm^3
• Polarizability: 42.243553 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds