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

• ChemBase ID: 211460
• Molecular Formular: C23H28N2O5
• Molecular Mass: 412.47882
• Monoisotopic Mass: 412.19982201
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCN1CCOCC1
• InChI: InChI=1S/C23H28N2O5/c1-14-16(3)29-20-13-21-19(12-18(14)20)15(2)17(23(27)30-21)4-5-22(26)24-6-7-25-8-10-28-11-9-25/h12-13H,4-11H2,1-3H3,(H,24,26)
• InChIKey: FHUFRTBXOAPPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267370
• PubChem CID: 4838374

CALCULATED PROPERTIES

• Acid pKa: 15.179271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3410946
• LogD (pH = 7.4): 2.108403
• Log P: 2.136184
• Molar Refractivity: 113.8996 cm^3
• Polarizability: 44.715553 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds