N-[2-(5-methylfuran-2-yl)phenyl]thiomorpholine-4-carboxamide

• ChemBase ID: 524321
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: C(=O)(Nc1c(c2oc(cc2)C)cccc1)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)Nc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C16H18N2O2S/c1-12-6-7-15(20-12)13-4-2-3-5-14(13)17-16(19)18-8-10-21-11-9-18/h2-7H,8-11H2,1H3,(H,17,19)
• InChIKey: MHMPKBATOXDKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methylfuran-2-yl)phenyl]thiomorpholine-4-carboxamide
• IUPAC Traditional name: N-[2-(5-methylfuran-2-yl)phenyl]thiomorpholine-4-carboxamide
• Synonyms: N-[2-(5-methyl-2-furyl)phenyl]thiomorpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.337084
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5929549
• LogD (pH = 7.4): 2.59295
• Log P: 2.5929549
• Molar Refractivity: 87.428 cm^3
• Polarizability: 33.78363 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.77
• LOG S: -3.77
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 2