2-chloro-4-fluoro-N-(oxan-4-ylmethyl)benzamide

• ChemBase ID: 757932
• Molecular Formular: C13H15ClFNO2
• Molecular Mass: 271.7151032
• Monoisotopic Mass: 271.07753463
• SMILES: c1(C(=O)NCC2CCOCC2)c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C13H15ClFNO2/c14-12-7-10(15)1-2-11(12)13(17)16-8-9-3-5-18-6-4-9/h1-2,7,9H,3-6,8H2,(H,16,17)
• InChIKey: LNLWHJMTIXEOPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-N-(oxan-4-ylmethyl)benzamide
• IUPAC Traditional name: 2-chloro-4-fluoro-N-(oxan-4-ylmethyl)benzamide
• Synonyms: 2-chloro-4-fluoro-N-(tetrahydro-2H-pyran-4-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.445084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2160954
• LogD (pH = 7.4): 2.2160952
• Log P: 2.2160957
• Molar Refractivity: 68.3478 cm^3
• Polarizability: 25.817228 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.41
• LOG S: -3.67
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3