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

• ChemBase ID: 194247
• Molecular Formular: C27H37NO2
• Molecular Mass: 407.58818
• Monoisotopic Mass: 407.28242943
• SMILES: C1(CC(OCC1)C(C)C)(c1ccc(cc1)C)CCN(C(=O)CC)Cc1ccccc1
• Canonical SMILES: CCC(=O)N(Cc1ccccc1)CCC1(CCOC(C1)C(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C27H37NO2/c1-5-26(29)28(20-23-9-7-6-8-10-23)17-15-27(24-13-11-22(4)12-14-24)16-18-30-25(19-27)21(2)3/h6-14,21,25H,5,15-20H2,1-4H3
• InChIKey: ZDBBRQSWYMQDPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250157
• PubChem CID: 4420916

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.881817
• LogD (pH = 7.4): 5.8818173
• Log P: 5.8818173
• Molar Refractivity: 124.496 cm^3
• Polarizability: 48.676907 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Diastereomers
• Classification: Derivatives & analogs of Natural Compounds