3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-{[3-(difluoromethoxy)phenyl]methyl}urea

• ChemBase ID: 753644
• Molecular Formular: C15H18F2N4O2S
• Molecular Mass: 356.3908264
• Monoisotopic Mass: 356.11185328
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCc1cc(OC(F)F)ccc1
• Canonical SMILES: O=C(Nc1nnc(s1)C(C)(C)C)NCc1cccc(c1)OC(F)F
• InChI: InChI=1S/C15H18F2N4O2S/c1-15(2,3)11-20-21-14(24-11)19-13(22)18-8-9-5-4-6-10(7-9)23-12(16)17/h4-7,12H,8H2,1-3H3,(H2,18,19,21,22)
• InChIKey: IYMBCJNOYIFRII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-{[3-(difluoromethoxy)phenyl]methyl}urea
• IUPAC Traditional name: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-{[3-(difluoromethoxy)phenyl]methyl}urea
• Synonyms: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N'-[3-(difluoromethoxy)benzyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.328487
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9765372
• LogD (pH = 7.4): 3.9760578
• Log P: 3.9765441
• Molar Refractivity: 88.5267 cm^3
• Polarizability: 32.29409 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.65
• LOG S: -4.92
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 5