3-methyl-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)furan-2-carboxamide

• ChemBase ID: 565499
• Molecular Formular: C22H21NO3S
• Molecular Mass: 379.47204
• Monoisotopic Mass: 379.12421454
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4ccc(SC)cc4)cc3)C2)c(cco1)C
• Canonical SMILES: CSc1ccc(cc1)c1ccc2c(c1)CC(O2)CNC(=O)c1occc1C
• InChI: InChI=1S/C22H21NO3S/c1-14-9-10-25-21(14)22(24)23-13-18-12-17-11-16(5-8-20(17)26-18)15-3-6-19(27-2)7-4-15/h3-11,18H,12-13H2,1-2H3,(H,23,24)
• InChIKey: QZNHOFBGPMDGRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)furan-2-carboxamide
• Synonyms: 3-methyl-N-({5-[4-(methylthio)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.524735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.640378
• LogD (pH = 7.4): 4.640378
• Log P: 4.640378
• Molar Refractivity: 108.8923 cm^3
• Polarizability: 42.6911 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.69
• LOG S: -6.71
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 4