N-[(2R)-2-hydroxypropyl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase ID: 219115
• Molecular Formular: C17H21NO5
• Molecular Mass: 319.35234
• Monoisotopic Mass: 319.14197278
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NC[C@H](O)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC[C@H](O)C
• InChI: InChI=1S/C17H21NO5/c1-10(19)9-18-16(20)7-6-14-11(2)13-5-4-12(22-3)8-15(13)23-17(14)21/h4-5,8,10,19H,6-7,9H2,1-3H3,(H,18,20)/t10-/m1/s1
• InChIKey: AFQDQBXGXUSXKD-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-2-hydroxypropyl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC Traditional name: N-[(2R)-2-hydroxypropyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

Database IDs

• PubChem SID: 164275025
• PubChem CID: 16409032

CALCULATED PROPERTIES

• Acid pKa: 14.852967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0327346
• LogD (pH = 7.4): 1.0327355
• Log P: 1.0327355
• Molar Refractivity: 84.9483 cm^3
• Polarizability: 32.965973 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds