2-(2,5-dimethylphenoxy)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}propanamide

• ChemBase ID: 537722
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: c1(c(snn1)CNC(=O)C(Oc1c(ccc(c1)C)C)C)C(C)C
• Canonical SMILES: O=C(C(Oc1cc(C)ccc1C)C)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H23N3O2S/c1-10(2)16-15(23-20-19-16)9-18-17(21)13(5)22-14-8-11(3)6-7-12(14)4/h6-8,10,13H,9H2,1-5H3,(H,18,21)
• InChIKey: KFCITBDPQRZRMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.992699
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.12644
• LogD (pH = 7.4): 4.1264396
• Log P: 4.126441
• Molar Refractivity: 92.3886 cm^3
• Polarizability: 35.088055 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -4.25
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6