2-chloro-5-acetamido-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 585712
• Molecular Formular: C14H17ClN2O3
• Molecular Mass: 296.74938
• Monoisotopic Mass: 296.09277009
• SMILES: c1(C(=O)NCC2OCCC2)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCC1CCCO1)Cl
• InChI: InChI=1S/C14H17ClN2O3/c1-9(18)17-10-4-5-13(15)12(7-10)14(19)16-8-11-3-2-6-20-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,16,19)(H,17,18)
• InChIKey: LAHHMPYFBBNETL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-acetamido-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 2-chloro-5-acetamido-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 5-(acetylamino)-2-chloro-N-(tetrahydrofuran-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.215017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3079062
• LogD (pH = 7.4): 1.3079057
• Log P: 1.3079063
• Molar Refractivity: 77.9556 cm^3
• Polarizability: 29.16383 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.85
• LOG S: -2.09
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4