4-(3,4-dimethoxyphenyl)oxane-4-carboxamide

• ChemBase ID: 184415
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: C1(c2cc(c(cc2)OC)OC)(C(=O)N)CCOCC1
• Canonical SMILES: COc1cc(ccc1OC)C1(CCOCC1)C(=O)N
• InChI: InChI=1S/C14H19NO4/c1-17-11-4-3-10(9-12(11)18-2)14(13(15)16)5-7-19-8-6-14/h3-4,9H,5-8H2,1-2H3,(H2,15,16)
• InChIKey: NZLLKUHTKJUBFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethoxyphenyl)oxane-4-carboxamide
• IUPAC Traditional name: 4-(3,4-dimethoxyphenyl)oxane-4-carboxamide

Database IDs

• PubChem SID: 164240325
• PubChem CID: 613495

CALCULATED PROPERTIES

• Acid pKa: 15.74947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.76519316
• LogD (pH = 7.4): 0.7651932
• Log P: 0.7651932
• Molar Refractivity: 70.739 cm^3
• Polarizability: 27.606766 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds