N-[(5-chloro-2-propoxyphenyl)methyl]oxane-4-carboxamide

• ChemBase ID: 633421
• Molecular Formular: C16H22ClNO3
• Molecular Mass: 311.80378
• Monoisotopic Mass: 311.12882125
• SMILES: c1(CNC(=O)C2CCOCC2)c(ccc(c1)Cl)OCCC
• Canonical SMILES: CCCOc1ccc(cc1CNC(=O)C1CCOCC1)Cl
• InChI: InChI=1S/C16H22ClNO3/c1-2-7-21-15-4-3-14(17)10-13(15)11-18-16(19)12-5-8-20-9-6-12/h3-4,10,12H,2,5-9,11H2,1H3,(H,18,19)
• InChIKey: OJGINFOHFOSPCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-2-propoxyphenyl)methyl]oxane-4-carboxamide
• IUPAC Traditional name: N-[(5-chloro-2-propoxyphenyl)methyl]oxane-4-carboxamide
• Synonyms: N-(5-chloro-2-propoxybenzyl)tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.684831
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6645703
• LogD (pH = 7.4): 2.6645703
• Log P: 2.6645703
• Molar Refractivity: 83.2665 cm^3
• Polarizability: 32.467743 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -3.67
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6