2-(2-benzyl-1,3-thiazole-4-carbonyl)-2,3-dihydro-1H-isoindole

• ChemBase ID: 566290
• Molecular Formular: C19H16N2OS
• Molecular Mass: 320.40814
• Monoisotopic Mass: 320.09833414
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1Cc2c(C1)cccc2)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H16N2OS/c22-19(21-11-15-8-4-5-9-16(15)12-21)17-13-23-18(20-17)10-14-6-2-1-3-7-14/h1-9,13H,10-12H2
• InChIKey: ONBZUCYMGXKIGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-benzyl-1,3-thiazole-4-carbonyl)-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 2-(2-benzyl-1,3-thiazole-4-carbonyl)-1,3-dihydroisoindole
• Synonyms: 2-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]isoindoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.748985
• LogD (pH = 7.4): 3.7489862
• Log P: 3.7489862
• Molar Refractivity: 92.096 cm^3
• Polarizability: 34.8411 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.42
• LOG S: -3.6
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3