3,4,9-trimethyl-8-[2-(morpholin-4-yl)-2-oxoethyl]-7H-furo[2,3-f]chromen-7-one

• ChemBase ID: 216294
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: c1(c(c2c3c(c(cc2oc1=O)C)c(co3)C)C)CC(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C20H21NO5/c1-11-8-15-18(19-17(11)12(2)10-25-19)13(3)14(20(23)26-15)9-16(22)21-4-6-24-7-5-21/h8,10H,4-7,9H2,1-3H3
• InChIKey: QKYNVMUJIXZLIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,9-trimethyl-8-[2-(morpholin-4-yl)-2-oxoethyl]-7H-furo[2,3-f]chromen-7-one
• IUPAC Traditional name: 3,4,9-trimethyl-8-[2-(morpholin-4-yl)-2-oxoethyl]furo[2,3-f]chromen-7-one

Database IDs

• PubChem SID: 164272204
• PubChem CID: 4914348

CALCULATED PROPERTIES

• Acid pKa: 14.595837
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.210507
• LogD (pH = 7.4): 2.210507
• Log P: 2.210507
• Molar Refractivity: 96.0677 cm^3
• Polarizability: 37.672577 Å^3
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds