N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-(pyrazin-2-ylformamido)acetamide

• ChemBase ID: 226151
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: C(=O)(c1nccnc1)NCC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)CNC(=O)c1nccnc1
• InChI: InChI=1S/C20H24N4O4/c1-27-16-4-2-15(3-5-16)20(6-10-28-11-7-20)14-24-18(25)13-23-19(26)17-12-21-8-9-22-17/h2-5,8-9,12H,6-7,10-11,13-14H2,1H3,(H,23,26)(H,24,25)
• InChIKey: JKPVOMPIIJLTLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-(pyrazin-2-ylformamido)acetamide
• IUPAC Traditional name: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-(pyrazin-2-ylformamido)acetamide

Database IDs

• PubChem SID: 164282061
• PubChem CID: 71692123

CALCULATED PROPERTIES

• Acid pKa: 13.440215
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.33129543
• LogD (pH = 7.4): -0.33129555
• Log P: -0.3312952
• Molar Refractivity: 102.4006 cm^3
• Polarizability: 39.43518 Å^3
• Polar Surface Area: 102.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds