2-benzyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 382929
• Molecular Formular: C18H19N3OS2
• Molecular Mass: 357.49296
• Monoisotopic Mass: 357.09695424
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCCCc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CCCNC(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H19N3OS2/c1-13-11-23-16(20-13)8-5-9-19-18(22)15-12-24-17(21-15)10-14-6-3-2-4-7-14/h2-4,6-7,11-12H,5,8-10H2,1H3,(H,19,22)
• InChIKey: GTXIRDNPWHXDFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.554633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1627777
• LogD (pH = 7.4): 3.1630824
• Log P: 3.1630862
• Molar Refractivity: 97.226 cm^3
• Polarizability: 36.972782 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.32
• LOG S: -4.64
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 7