4-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)oxane-4-carboxamide

• ChemBase ID: 225101
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: C(=O)(Nc1nccs1)C1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)Nc1nccs1
• InChI: InChI=1S/C16H18N2O3S/c1-20-13-4-2-12(3-5-13)16(6-9-21-10-7-16)14(19)18-15-17-8-11-22-15/h2-5,8,11H,6-7,9-10H2,1H3,(H,17,18,19)
• InChIKey: HUXYYUMVYVIEQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)oxane-4-carboxamide
• IUPAC Traditional name: 4-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)oxane-4-carboxamide

Database IDs

• PubChem SID: 164281011
• PubChem CID: 27456109

CALCULATED PROPERTIES

• Acid pKa: 10.655905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5071478
• LogD (pH = 7.4): 2.506923
• Log P: 2.5071518
• Molar Refractivity: 85.4126 cm^3
• Polarizability: 32.467014 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds