N-(2-methyl-1-benzofuran-5-yl)thiomorpholine-4-carboxamide

• ChemBase ID: 501230
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: C(=O)(N1CCSCC1)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: O=C(N1CCSCC1)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C14H16N2O2S/c1-10-8-11-9-12(2-3-13(11)18-10)15-14(17)16-4-6-19-7-5-16/h2-3,8-9H,4-7H2,1H3,(H,15,17)
• InChIKey: UIDPFRYGMSPOMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1-benzofuran-5-yl)thiomorpholine-4-carboxamide
• IUPAC Traditional name: N-(2-methyl-1-benzofuran-5-yl)thiomorpholine-4-carboxamide
• Synonyms: N-(2-methyl-1-benzofuran-5-yl)thiomorpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.149464
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0446062
• LogD (pH = 7.4): 2.0446055
• Log P: 2.0446062
• Molar Refractivity: 78.742 cm^3
• Polarizability: 30.33721 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.16
• LOG S: -3.06
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1