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

• ChemBase ID: 219757
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)C
• InChI: InChI=1S/C21H26N2O4/c1-12-14(3)26-18-11-19-17(10-16(12)18)13(2)15(21(25)27-19)6-7-20(24)22-8-9-23(4)5/h10-11H,6-9H2,1-5H3,(H,22,24)
• InChIKey: HHHVYJJFOPITSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275667
• PubChem CID: 16409648

CALCULATED PROPERTIES

• Acid pKa: 15.2163725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5334649
• LogD (pH = 7.4): 1.2150291
• Log P: 2.3546844
• Molar Refractivity: 104.8251 cm^3
• Polarizability: 41.065403 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