2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide

• ChemBase ID: 260522
• Molecular Formular: C11H19ClN2O2
• Molecular Mass: 246.73376
• Monoisotopic Mass: 246.11350554
• SMILES: N1(C(=O)CCCCC1)CCCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCCN1CCCCCC1=O
• InChI: InChI=1S/C11H19ClN2O2/c12-9-10(15)13-6-4-8-14-7-3-1-2-5-11(14)16/h1-9H2,(H,13,15)
• InChIKey: ZQDIXVGLMKCZKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
• Synonyms: 2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide

Database IDs

• MDL Number: MFCD18838622
• PubChem SID: 164316432
• PubChem CID: 54592450

CALCULATED PROPERTIES

• Acid pKa: 13.418346
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15236862
• LogD (pH = 7.4): 0.15237005
• Log P: 0.15237044
• Molar Refractivity: 63.3688 cm^3
• Polarizability: 24.565536 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.926

Product Information

• Purity: 95%