N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]thiophene-2-carboxamide

• ChemBase ID: 194735
• Molecular Formular: C22H29NO2S
• Molecular Mass: 371.53616
• Monoisotopic Mass: 371.19190017
• SMILES: c1(C(=O)NCCC(C2CC(OCC2)(C)C)Cc2ccccc2)sccc1
• Canonical SMILES: O=C(c1cccs1)NCCC(C1CCOC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H29NO2S/c1-22(2)16-19(11-13-25-22)18(15-17-7-4-3-5-8-17)10-12-23-21(24)20-9-6-14-26-20/h3-9,14,18-19H,10-13,15-16H2,1-2H3,(H,23,24)
• InChIKey: WJCLVGYMVXGTON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]thiophene-2-carboxamide

Database IDs

• PubChem SID: 164250645
• PubChem CID: 3601557

CALCULATED PROPERTIES

• Acid pKa: 14.160454
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7559576
• LogD (pH = 7.4): 4.755957
• Log P: 4.7559576
• Molar Refractivity: 107.7971 cm^3
• Polarizability: 41.56508 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Diastereomers
• Classification: Derivatives & analogs of Natural Compounds