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

• ChemBase ID: 218732
• Molecular Formular: C25H28N2O4
• Molecular Mass: 420.50082
• Monoisotopic Mass: 420.20490739
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N(CCc1ncccc1)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C25H28N2O4/c1-16-19-13-17-8-10-25(2,3)31-21(17)15-22(19)30-24(29)20(16)14-23(28)27(4)12-9-18-7-5-6-11-26-18/h5-7,11,13,15H,8-10,12,14H2,1-4H3
• InChIKey: PGDOQVPUFSHEGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274642
• PubChem CID: 16408683

CALCULATED PROPERTIES

• Acid pKa: 14.781261
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0482907
• LogD (pH = 7.4): 3.0916796
• Log P: 3.092264
• Molar Refractivity: 118.1334 cm^3
• Polarizability: 45.7271 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds