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

• ChemBase ID: 850891
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: c1(C(=O)N2CCSCC2)c2oc(cc2ccc1)C
• Canonical SMILES: Cc1cc2c(o1)c(ccc2)C(=O)N1CCSCC1
• InChI: InChI=1S/C14H15NO2S/c1-10-9-11-3-2-4-12(13(11)17-10)14(16)15-5-7-18-8-6-15/h2-4,9H,5-8H2,1H3
• InChIKey: KBZYRVFDQOCZMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9910817
• LogD (pH = 7.4): 1.9910817
• Log P: 1.9910817
• Molar Refractivity: 74.2807 cm^3
• Polarizability: 29.004301 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: 1.68
• LOG S: -2.54
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 1