N-(2,2-dimethyloxan-4-yl)-4-(4-methoxyphenyl)oxane-4-carboxamide

• ChemBase ID: 225903
• Molecular Formular: C20H29NO4
• Molecular Mass: 347.44856
• Monoisotopic Mass: 347.20965841
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCOCC1)NC1CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H29NO4/c1-19(2)14-16(8-11-25-19)21-18(22)20(9-12-24-13-10-20)15-4-6-17(23-3)7-5-15/h4-7,16H,8-14H2,1-3H3,(H,21,22)
• InChIKey: KISMDTOODVBCHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281813
• PubChem CID: 71691914

CALCULATED PROPERTIES

• Acid pKa: 15.423503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.804878
• LogD (pH = 7.4): 1.8048784
• Log P: 1.8048784
• Molar Refractivity: 96.705 cm^3
• Polarizability: 37.922325 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds