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

• ChemBase ID: 220460
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C
• InChI: InChI=1S/C20H24N2O4/c1-12-11-25-17-10-18-16(9-15(12)17)13(2)14(20(24)26-18)5-6-19(23)21-7-8-22(3)4/h9-11H,5-8H2,1-4H3,(H,21,23)
• InChIKey: XZMMDLNMEOLJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276370
• PubChem CID: 17572265

CALCULATED PROPERTIES

• Acid pKa: 15.205136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7330262
• LogD (pH = 7.4): 1.0154679
• Log P: 2.155123
• Molar Refractivity: 99.6754 cm^3
• Polarizability: 39.302006 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds