N-(3-hydroxypropyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamide

• ChemBase ID: 212986
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NCCCO)C)cc2)c1ccccc1
• Canonical SMILES: OCCCNC(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C21H21NO5/c1-14(21(25)22-10-5-11-23)26-16-8-9-17-18(15-6-3-2-4-7-15)13-20(24)27-19(17)12-16/h2-4,6-9,12-14,23H,5,10-11H2,1H3,(H,22,25)
• InChIKey: RVAHKSHGNUPUIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-2-[(2-oxo-4-phenylchromen-7-yl)oxy]propanamide

Database IDs

• PubChem SID: 164268896
• PubChem CID: 4966354

CALCULATED PROPERTIES

• Acid pKa: 14.490951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8922256
• LogD (pH = 7.4): 1.8922256
• Log P: 1.8922256
• Molar Refractivity: 110.0196 cm^3
• Polarizability: 38.843388 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds