N-[2-(pyridin-4-ylformamido)ethyl]-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 219198
• Molecular Formular: C25H25N3O5
• Molecular Mass: 447.4831
• Monoisotopic Mass: 447.17942092
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCNC(=O)c1ccncc1
• Canonical SMILES: O=C(NCCNC(=O)c1ccncc1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C25H25N3O5/c1-14-16(3)32-21-13-22-20(12-19(14)21)15(2)18(25(31)33-22)4-5-23(29)27-10-11-28-24(30)17-6-8-26-9-7-17/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,27,29)(H,28,30)
• InChIKey: KYJGHWMQJFUYAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-4-ylformamido)ethyl]-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-[2-(pyridin-4-ylformamido)ethyl]-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164275108
• PubChem CID: 16409113

CALCULATED PROPERTIES

• Acid pKa: 14.075487
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9912534
• LogD (pH = 7.4): 1.9943647
• Log P: 1.9944047
• Molar Refractivity: 122.7132 cm^3
• Polarizability: 47.395107 Å^3
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds