2-methyl-5-[2-(oxan-2-ylmethyl)phenyl]-1,3,4-thiadiazole

• ChemBase ID: 837638
• Molecular Formular: C15H18N2OS
• Molecular Mass: 274.38122
• Monoisotopic Mass: 274.11398421
• SMILES: c1(nnc(s1)C)c1c(CC2OCCCC2)cccc1
• Canonical SMILES: Cc1nnc(s1)c1ccccc1CC1CCCCO1
• InChI: InChI=1S/C15H18N2OS/c1-11-16-17-15(19-11)14-8-3-2-6-12(14)10-13-7-4-5-9-18-13/h2-3,6,8,13H,4-5,7,9-10H2,1H3
• InChIKey: JCNNUTWMOTXEPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[2-(oxan-2-ylmethyl)phenyl]-1,3,4-thiadiazole
• IUPAC Traditional name: 2-methyl-5-[2-(oxan-2-ylmethyl)phenyl]-1,3,4-thiadiazole
• Synonyms: 2-methyl-5-[2-(tetrahydro-2H-pyran-2-ylmethyl)phenyl]-1,3,4-thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9706914
• LogD (pH = 7.4): 2.9706979
• Log P: 2.970698
• Molar Refractivity: 89.0658 cm^3
• Polarizability: 30.207714 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.25
• LOG S: -3.98
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3