4-(7-methyl-1-benzofuran-2-carbonyl)thiomorpholine

• ChemBase ID: 608724
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: c1(oc2c(c1)cccc2C)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1cc2c(o1)c(C)ccc2)N1CCSCC1
• InChI: InChI=1S/C14H15NO2S/c1-10-3-2-4-11-9-12(17-13(10)11)14(16)15-5-7-18-8-6-15/h2-4,9H,5-8H2,1H3
• InChIKey: LNGKLXBMNYKPOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-methyl-1-benzofuran-2-carbonyl)thiomorpholine
• IUPAC Traditional name: 4-(7-methyl-1-benzofuran-2-carbonyl)thiomorpholine
• Synonyms: 4-[(7-methyl-1-benzofuran-2-yl)carbonyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.224943
• LogD (pH = 7.4): 2.224943
• Log P: 2.224943
• Molar Refractivity: 74.0497 cm^3
• Polarizability: 29.009928 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.32
• LOG S: -2.23
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 1