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

• ChemBase ID: 394443
• Molecular Formular: C14H16F2N4O2S
• Molecular Mass: 342.3642464
• Monoisotopic Mass: 342.09620321
• SMILES: c1(c(snn1)CNC(=O)Nc1cc(OC(F)F)ccc1)C(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)OC(F)F)NCc1snnc1C(C)C
• InChI: InChI=1S/C14H16F2N4O2S/c1-8(2)12-11(23-20-19-12)7-17-14(21)18-9-4-3-5-10(6-9)22-13(15)16/h3-6,8,13H,7H2,1-2H3,(H2,17,18,21)
• InChIKey: XDYXBKNXMVUJNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.093603
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6907153
• LogD (pH = 7.4): 3.6907153
• Log P: 3.690716
• Molar Refractivity: 83.4541 cm^3
• Polarizability: 30.48222 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: 3.19
• LOG S: -4.42
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6