2-methoxy-N-methyl-N-{3-[(2-oxo-2H-chromen-4-yl)amino]propyl}acetamide

• ChemBase ID: 224405
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: c1c(c2c(oc1=O)cccc2)NCCCN(C(=O)COC)C
• Canonical SMILES: COCC(=O)N(CCCNc1cc(=O)oc2c1cccc2)C
• InChI: InChI=1S/C16H20N2O4/c1-18(15(19)11-21-2)9-5-8-17-13-10-16(20)22-14-7-4-3-6-12(13)14/h3-4,6-7,10,17H,5,8-9,11H2,1-2H3
• InChIKey: VWTAROVGHRKOPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-methyl-N-{3-[(2-oxo-2H-chromen-4-yl)amino]propyl}acetamide
• IUPAC Traditional name: 2-methoxy-N-methyl-N-{3-[(2-oxochromen-4-yl)amino]propyl}acetamide

Database IDs

• PubChem SID: 164280315
• PubChem CID: 30343126

CALCULATED PROPERTIES

• Acid pKa: 19.868324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.043546114
• LogD (pH = 7.4): -0.043412447
• Log P: -0.043410745
• Molar Refractivity: 83.4821 cm^3
• Polarizability: 31.647514 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds