N-benzyl-N-{2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}propanamide

• ChemBase ID: 194378
• Molecular Formular: C27H37NO3
• Molecular Mass: 423.58758
• Monoisotopic Mass: 423.27734405
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)C(C)C)CCN(C(=O)CC)Cc1ccccc1
• Canonical SMILES: CCC(=O)N(Cc1ccccc1)CCC1(CCOC(C1)C(C)C)c1ccccc1OC
• InChI: InChI=1S/C27H37NO3/c1-5-26(29)28(20-22-11-7-6-8-12-22)17-15-27(16-18-31-25(19-27)21(2)3)23-13-9-10-14-24(23)30-4/h6-14,21,25H,5,15-20H2,1-4H3
• InChIKey: MSKPBDGFSCBHIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-{2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}propanamide
• IUPAC Traditional name: N-benzyl-N-{2-[2-isopropyl-4-(2-methoxyphenyl)oxan-4-yl]ethyl}propanamide

Database IDs

• PubChem SID: 164250288
• PubChem CID: 5131237

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.210724
• LogD (pH = 7.4): 5.210725
• Log P: 5.210725
• Molar Refractivity: 125.918 cm^3
• Polarizability: 49.40665 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds