1-[5-(methoxymethyl)furan-2-carbonyl]-2-(thiophen-2-yl)azetidine

• ChemBase ID: 784185
• Molecular Formular: C14H15NO3S
• Molecular Mass: 277.3388
• Monoisotopic Mass: 277.07726435
• SMILES: N1(C(=O)c2oc(cc2)COC)C(c2sccc2)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC1c1cccs1
• InChI: InChI=1S/C14H15NO3S/c1-17-9-10-4-5-12(18-10)14(16)15-7-6-11(15)13-3-2-8-19-13/h2-5,8,11H,6-7,9H2,1H3
• InChIKey: DUVHJSYPUKLSDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(methoxymethyl)furan-2-carbonyl]-2-(thiophen-2-yl)azetidine
• IUPAC Traditional name: 1-[5-(methoxymethyl)furan-2-carbonyl]-2-(thiophen-2-yl)azetidine
• Synonyms: 1-[5-(methoxymethyl)-2-furoyl]-2-(2-thienyl)azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7128191
• LogD (pH = 7.4): 1.7128191
• Log P: 1.7128191
• Molar Refractivity: 72.8344 cm^3
• Polarizability: 27.50049 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.36
• LOG S: -2.38
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 4