2-{[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl]carbamoyl}benzoic acid

• ChemBase ID: 186559
• Molecular Formular: C24H29NO4
• Molecular Mass: 395.49136
• Monoisotopic Mass: 395.20965841
• SMILES: c1(c(C(=O)O)cccc1)C(=O)NCCC1(CC(OCC1)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)NCCC1(CCOC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C24H29NO4/c1-23(2)17-24(13-15-29-23,16-18-8-4-3-5-9-18)12-14-25-21(26)19-10-6-7-11-20(19)22(27)28/h3-11H,12-17H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: HKOFUQLUQLQORX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl]carbamoyl}benzoic acid
• IUPAC Traditional name: 2-{[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl]carbamoyl}benzoic acid

Database IDs

• PubChem SID: 164242469
• PubChem CID: 3145029

CALCULATED PROPERTIES

• Acid pKa: 3.6640778
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.235579
• LogD (pH = 7.4): 0.74951476
• Log P: 4.0691185
• Molar Refractivity: 113.4889 cm^3
• Polarizability: 43.38216 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds