N-(dimethyl-1,3-thiazol-2-yl)-4-phenyloxane-4-carboxamide

• ChemBase ID: 225268
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: c1(nc(c(s1)C)C)NC(=O)C1(c2ccccc2)CCOCC1
• Canonical SMILES: Cc1sc(nc1C)NC(=O)C1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C17H20N2O2S/c1-12-13(2)22-16(18-12)19-15(20)17(8-10-21-11-9-17)14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3,(H,18,19,20)
• InChIKey: ISNLOOVQOMGQHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281178
• PubChem CID: 56698838

CALCULATED PROPERTIES

• Acid pKa: 10.745753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4420488
• LogD (pH = 7.4): 3.4418678
• Log P: 3.442054
• Molar Refractivity: 88.5972 cm^3
• Polarizability: 33.44277 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds