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

• ChemBase ID: 664561
• Molecular Formular: C20H16F3N3O3S
• Molecular Mass: 435.4195496
• Monoisotopic Mass: 435.08644705
• SMILES: c1(c(nns1)C)C(=O)NCC1Oc2c(cc(c3cc(OC(F)(F)F)ccc3)cc2)C1
• Canonical SMILES: O=C(c1snnc1C)NCC1Oc2c(C1)cc(cc2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C20H16F3N3O3S/c1-11-18(30-26-25-11)19(27)24-10-16-9-14-7-13(5-6-17(14)28-16)12-3-2-4-15(8-12)29-20(21,22)23/h2-8,16H,9-10H2,1H3,(H,24,27)
• InChIKey: ONXHQJIUGIMRNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.482001
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7221475
• LogD (pH = 7.4): 4.721833
• Log P: 4.7221513
• Molar Refractivity: 100.4452 cm^3
• Polarizability: 39.69817 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.42
• LOG S: -6.84
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5