N-{2-[(2-chlorophenyl)formamido]ethyl}oxane-2-carboxamide

• ChemBase ID: 820539
• Molecular Formular: C15H19ClN2O3
• Molecular Mass: 310.77596
• Monoisotopic Mass: 310.10842016
• SMILES: c1(C(=O)NCCNC(=O)C2OCCCC2)c(Cl)cccc1
• Canonical SMILES: O=C(C1CCCCO1)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C15H19ClN2O3/c16-12-6-2-1-5-11(12)14(19)17-8-9-18-15(20)13-7-3-4-10-21-13/h1-2,5-6,13H,3-4,7-10H2,(H,17,19)(H,18,20)
• InChIKey: UQOZAZNSJZDPEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-chlorophenyl)formamido]ethyl}oxane-2-carboxamide
• IUPAC Traditional name: N-{2-[(2-chlorophenyl)formamido]ethyl}oxane-2-carboxamide
• Synonyms: N-{2-[(2-chlorobenzoyl)amino]ethyl}tetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.49997
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5616704
• LogD (pH = 7.4): 1.5616702
• Log P: 1.5616705
• Molar Refractivity: 80.5722 cm^3
• Polarizability: 31.00709 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.32
• LOG S: -3.05
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5