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

• ChemBase ID: 212185
• Molecular Formular: C19H21NO5
• Molecular Mass: 343.37374
• Monoisotopic Mass: 343.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C19H21NO5/c1-11-10-24-16-9-17-14(7-13(11)16)12(2)15(19(22)25-17)8-18(21)20-5-4-6-23-3/h7,9-10H,4-6,8H2,1-3H3,(H,20,21)
• InChIKey: VTTWMIXVVLEIIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268095
• PubChem CID: 4964346

CALCULATED PROPERTIES

• Acid pKa: 14.727905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7048941
• LogD (pH = 7.4): 1.7048941
• Log P: 1.7048941
• Molar Refractivity: 92.9642 cm^3
• Polarizability: 36.632076 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds