3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 212090
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C19H18N2O4/c1-12-15-5-4-14(22)9-17(15)25-19(24)16(12)6-7-18(23)21-11-13-3-2-8-20-10-13/h2-5,8-10,22H,6-7,11H2,1H3,(H,21,23)
• InChIKey: WZKJLLVIVRGASA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)propanamide

Database IDs

• PubChem SID: 164268000
• PubChem CID: 6217452

CALCULATED PROPERTIES

• Acid pKa: 7.7764435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5923498
• LogD (pH = 7.4): 1.514787
• Log P: 1.6671691
• Molar Refractivity: 92.2106 cm^3
• Polarizability: 35.42087 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds