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

• ChemBase ID: 211557
• Molecular Formular: C19H21NO5
• Molecular Mass: 343.37374
• Monoisotopic Mass: 343.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCCCO
• Canonical SMILES: Cc1c(CC(=O)NCCCO)c(=O)oc2c1cc1c(C)c(oc1c2)C
• InChI: InChI=1S/C19H21NO5/c1-10-12(3)24-16-9-17-14(7-13(10)16)11(2)15(19(23)25-17)8-18(22)20-5-4-6-21/h7,9,21H,4-6,8H2,1-3H3,(H,20,22)
• InChIKey: SFVRBSZJHXLUCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267467
• PubChem CID: 4838593

CALCULATED PROPERTIES

• Acid pKa: 14.657763
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2613288
• LogD (pH = 7.4): 1.2613289
• Log P: 1.2613289
• Molar Refractivity: 93.3627 cm^3
• Polarizability: 36.483074 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds