N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide

• ChemBase ID: 857856
• Molecular Formular: C22H22N2O3S
• Molecular Mass: 394.48668
• Monoisotopic Mass: 394.13511357
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CNC(=O)C2OCCC2)nc2c(s1)cccc2
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1nc2c(s1)cccc2)CNC(=O)C1CCCO1
• InChI: InChI=1S/C22H22N2O3S/c1-13-9-14-11-15(12-23-21(25)18-6-4-8-26-18)27-20(14)16(10-13)22-24-17-5-2-3-7-19(17)28-22/h2-3,5,7,9-10,15,18H,4,6,8,11-12H2,1H3,(H,23,25)
• InChIKey: LNKCGCWCRLRTEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
• IUPAC Traditional name: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
• Synonyms: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.022862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.059065
• LogD (pH = 7.4): 4.0591416
• Log P: 4.0591426
• Molar Refractivity: 117.8478 cm^3
• Polarizability: 43.515644 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.44
• LOG S: -5.0
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4