N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1-benzothiophene-5-carboxamide

• ChemBase ID: 363006
• Molecular Formular: C19H15N3O2S
• Molecular Mass: 349.4063
• Monoisotopic Mass: 349.08849774
• SMILES: n1c(cc(o1)CN(C(=O)c1cc2c(scc2)cc1)C)c1ccncc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)ccs2)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C19H15N3O2S/c1-22(19(23)15-2-3-18-14(10-15)6-9-25-18)12-16-11-17(21-24-16)13-4-7-20-8-5-13/h2-11H,12H2,1H3
• InChIKey: AONPAMYINLJFHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1-benzothiophene-5-carboxamide
• IUPAC Traditional name: N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1-benzothiophene-5-carboxamide
• Synonyms: N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-1-benzothiophene-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9668922
• LogD (pH = 7.4): 2.971625
• Log P: 2.971686
• Molar Refractivity: 96.8093 cm^3
• Polarizability: 38.64147 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.45
• LOG S: -3.84
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4