2-chloro-N-[(4-phenyloxan-4-yl)methyl]acetamide

• ChemBase ID: 260669
• Molecular Formular: C14H18ClNO2
• Molecular Mass: 267.75122
• Monoisotopic Mass: 267.1026065
• SMILES: C1(CNC(=O)CCl)(c2ccccc2)CCOCC1
• Canonical SMILES: ClCC(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C14H18ClNO2/c15-10-13(17)16-11-14(6-8-18-9-7-14)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,16,17)
• InChIKey: HKCPYFYZPRQFBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4-phenyloxan-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(4-phenyloxan-4-yl)methyl]acetamide
• Synonyms: 2-chloro-N-[(4-phenyloxan-4-yl)methyl]acetamide

Database IDs

• MDL Number: MFCD13195820
• PubChem SID: 164316579
• PubChem CID: 45791615

CALCULATED PROPERTIES

• Acid pKa: 13.390473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6643232
• LogD (pH = 7.4): 1.6643229
• Log P: 1.6643232
• Molar Refractivity: 71.9024 cm^3
• Polarizability: 28.06082 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.344

Product Information

• Purity: 95%