N-({5-fluoro-7-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase ID: 589141
• Molecular Formular: C18H16FN5O3S
• Molecular Mass: 401.4147432
• Monoisotopic Mass: 401.09578862
• SMILES: c1(nonc1C)C(=O)NCC1Oc2c(c3nc(ncc3)SC)cc(cc2C1)F
• Canonical SMILES: CSc1nccc(n1)c1cc(F)cc2c1OC(C2)CNC(=O)c1nonc1C
• InChI: InChI=1S/C18H16FN5O3S/c1-9-15(24-27-23-9)17(25)21-8-12-6-10-5-11(19)7-13(16(10)26-12)14-3-4-20-18(22-14)28-2/h3-5,7,12H,6,8H2,1-2H3,(H,21,25)
• InChIKey: GMJSMYMYANZPFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-fluoro-7-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC Traditional name: N-({5-fluoro-7-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
• Synonyms: N-({5-fluoro-7-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.663491
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4565089
• LogD (pH = 7.4): 2.4565814
• Log P: 2.4566035
• Molar Refractivity: 102.505 cm^3
• Polarizability: 38.94299 Å^3
• Polar Surface Area: 103.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.47
• LOG S: -4.92
• Polar Surface Area: 103.03 Å^2
• Rotatable Bonds: 4