N-[2-(morpholin-4-yl)ethyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 214320
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)NCCN1CCOCC1)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NCCN1CCOCC1
• InChI: InChI=1S/C22H26N2O5/c1-13-10-17-20(21-19(13)14(2)12-28-21)15(3)16(22(26)29-17)11-18(25)23-4-5-24-6-8-27-9-7-24/h10,12H,4-9,11H2,1-3H3,(H,23,25)
• InChIKey: NRVARHSHYXSYFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)ethyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-[2-(morpholin-4-yl)ethyl]-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164270230
• PubChem CID: 4869833

CALCULATED PROPERTIES

• Acid pKa: 14.6735525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1817349
• LogD (pH = 7.4): 1.9755105
• Log P: 2.0054753
• Molar Refractivity: 109.1901 cm^3
• Polarizability: 42.878952 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