2-benzyl-4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1,3-thiazole

• ChemBase ID: 713057
• Molecular Formular: C21H20N2O2S
• Molecular Mass: 364.4607
• Monoisotopic Mass: 364.12454889
• SMILES: c1(C(=O)N2C(CC2)c2cc(OC)ccc2)nc(sc1)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H20N2O2S/c1-25-17-9-5-8-16(13-17)19-10-11-23(19)21(24)18-14-26-20(22-18)12-15-6-3-2-4-7-15/h2-9,13-14,19H,10-12H2,1H3
• InChIKey: QLNZUDQOJRMBEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1,3-thiazole
• IUPAC Traditional name: 2-benzyl-4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1,3-thiazole
• Synonyms: 2-benzyl-4-{[2-(3-methoxyphenyl)-1-azetidinyl]carbonyl}-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7882884
• LogD (pH = 7.4): 3.7882895
• Log P: 3.7882895
• Molar Refractivity: 102.5712 cm^3
• Polarizability: 39.205723 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.48
• LOG S: -3.98
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5