N-[2-(pyridin-4-ylformamido)ethyl]-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase ID: 219602
• Molecular Formular: C26H29N3O6
• Molecular Mass: 479.52496
• Monoisotopic Mass: 479.20563566
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCCNC(=O)c2ccncc2)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C26H29N3O6/c1-15-16(2)25(32)34-23-18-5-8-26(3,4)35-19(18)13-20(22(15)23)33-14-21(30)28-11-12-29-24(31)17-6-9-27-10-7-17/h6-7,9-10,13H,5,8,11-12,14H2,1-4H3,(H,28,30)(H,29,31)
• InChIKey: GXMIXEZSEDMOSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-4-ylformamido)ethyl]-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC Traditional name: N-[2-(pyridin-4-ylformamido)ethyl]-2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

Database IDs

• PubChem SID: 164275512
• PubChem CID: 16409498

CALCULATED PROPERTIES

• Acid pKa: 14.002084
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8945018
• LogD (pH = 7.4): 1.8976127
• Log P: 1.8976526
• Molar Refractivity: 128.7924 cm^3
• Polarizability: 49.289467 Å^3
• Polar Surface Area: 115.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds