N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide

• ChemBase ID: 225112
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCOCC1)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)Nc1ccc(cc1OC)OC
• InChI: InChI=1S/C21H25NO5/c1-24-16-6-4-15(5-7-16)21(10-12-27-13-11-21)20(23)22-18-9-8-17(25-2)14-19(18)26-3/h4-9,14H,10-13H2,1-3H3,(H,22,23)
• InChIKey: BRJNWVULGPWMQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281022
• PubChem CID: 27456240

CALCULATED PROPERTIES

• Acid pKa: 12.417091
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8487663
• LogD (pH = 7.4): 2.8487625
• Log P: 2.8487666
• Molar Refractivity: 103.6573 cm^3
• Polarizability: 39.690132 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds