5-(2-chlorophenyl)-N-[(3-methyloxetan-3-yl)methyl]furan-2-carboxamide

• ChemBase ID: 497883
• Molecular Formular: C16H16ClNO3
• Molecular Mass: 305.75614
• Monoisotopic Mass: 305.08187106
• SMILES: c1(oc(C(=O)NCC2(COC2)C)cc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)NCC1(C)COC1
• InChI: InChI=1S/C16H16ClNO3/c1-16(9-20-10-16)8-18-15(19)14-7-6-13(21-14)11-4-2-3-5-12(11)17/h2-7H,8-10H2,1H3,(H,18,19)
• InChIKey: GMMVNHVPTFTGQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-N-[(3-methyloxetan-3-yl)methyl]furan-2-carboxamide
• IUPAC Traditional name: 5-(2-chlorophenyl)-N-[(3-methyloxetan-3-yl)methyl]furan-2-carboxamide
• Synonyms: 5-(2-chlorophenyl)-N-[(3-methyl-3-oxetanyl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468275
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5015452
• LogD (pH = 7.4): 2.5015452
• Log P: 2.5015452
• Molar Refractivity: 80.4241 cm^3
• Polarizability: 32.038857 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -3.66
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 4