2-benzyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 687463
• Molecular Formular: C22H21N3O2S
• Molecular Mass: 391.48604
• Monoisotopic Mass: 391.13544793
• SMILES: n1c(oc2c1cc(C(=O)NCCCc1c(ncs1)C)cc2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)Cc1ccccc1)NCCCc1scnc1C
• InChI: InChI=1S/C22H21N3O2S/c1-15-20(28-14-24-15)8-5-11-23-22(26)17-9-10-19-18(13-17)25-21(27-19)12-16-6-3-2-4-7-16/h2-4,6-7,9-10,13-14H,5,8,11-12H2,1H3,(H,23,26)
• InChIKey: QZACLQXUVFXZPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-benzyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7315545
• LogD (pH = 7.4): 3.7318873
• Log P: 3.7318916
• Molar Refractivity: 109.5674 cm^3
• Polarizability: 42.66114 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.03
• LOG S: -6.48
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7