4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)thiomorpholine

• ChemBase ID: 522771
• Molecular Formular: C15H17NO3S
• Molecular Mass: 291.36538
• Monoisotopic Mass: 291.09291441
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N1CCSCC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCSCC1
• InChI: InChI=1S/C15H17NO3S/c1-10-12-4-3-11(18-2)9-13(12)19-14(10)15(17)16-5-7-20-8-6-16/h3-4,9H,5-8H2,1-2H3
• InChIKey: CABJMIFMEZJSBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)thiomorpholine
• IUPAC Traditional name: 4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)thiomorpholine
• Synonyms: 4-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0672717
• LogD (pH = 7.4): 2.0672717
• Log P: 2.0672717
• Molar Refractivity: 80.5129 cm^3
• Polarizability: 31.523718 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.16
• LOG S: -2.32
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 2