N-{5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2-phenylazetidine-1-carboxamide

• ChemBase ID: 541686
• Molecular Formular: C20H20N4OS
• Molecular Mass: 364.464
• Monoisotopic Mass: 364.13578228
• SMILES: C(=O)(N1C(CC1)c1ccccc1)Nc1sc(nn1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cc1nnc(s1)NC(=O)N1CCC1c1ccccc1
• InChI: InChI=1S/C20H20N4OS/c1-14-6-5-7-15(12-14)13-18-22-23-19(26-18)21-20(25)24-11-10-17(24)16-8-3-2-4-9-16/h2-9,12,17H,10-11,13H2,1H3,(H,21,23,25)
• InChIKey: JORYQRRLRCNLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2-phenylazetidine-1-carboxamide
• IUPAC Traditional name: N-{5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2-phenylazetidine-1-carboxamide
• Synonyms: N-[5-(3-methylbenzyl)-1,3,4-thiadiazol-2-yl]-2-phenylazetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.268752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9275522
• LogD (pH = 7.4): 3.927002
• Log P: 3.9275599
• Molar Refractivity: 105.5786 cm^3
• Polarizability: 38.93354 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -4.8
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4