N-[2-(morpholin-4-yl)ethyl]-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 213123
• Molecular Formular: C23H28N2O5
• Molecular Mass: 412.47882
• Monoisotopic Mass: 412.19982201
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCN1CCOCC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCCN1CCOCC1
• InChI: InChI=1S/C23H28N2O5/c1-13-16(4)29-21-15(3)22-18(11-17(13)21)14(2)19(23(27)30-22)12-20(26)24-5-6-25-7-9-28-10-8-25/h11H,5-10,12H2,1-4H3,(H,24,26)
• InChIKey: PWNKTRPZZIHBOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)ethyl]-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-[2-(morpholin-4-yl)ethyl]-2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164269033
• PubChem CID: 4966640

CALCULATED PROPERTIES

• Acid pKa: 14.728139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3812963
• LogD (pH = 7.4): 2.1750717
• Log P: 2.2050366
• Molar Refractivity: 114.3398 cm^3
• Polarizability: 44.640327 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds