2-benzyl-N-({3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 455001
• Molecular Formular: C23H23N3O3S
• Molecular Mass: 421.51202
• Monoisotopic Mass: 421.14601261
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCC1ON=C(C1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1=NOC(C1)CNC(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C23H23N3O3S/c1-28-19-9-7-17(8-10-19)11-18-13-20(29-26-18)14-24-23(27)21-15-30-22(25-21)12-16-5-3-2-4-6-16/h2-10,15,20H,11-14H2,1H3,(H,24,27)
• InChIKey: XBFNIBUYTREQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-({3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-({3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-{[3-(4-methoxybenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.517101
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0447288
• LogD (pH = 7.4): 4.0465593
• Log P: 4.0465827
• Molar Refractivity: 115.5575 cm^3
• Polarizability: 44.322834 Å^3
• Polar Surface Area: 72.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.29
• LOG S: -6.18
• Polar Surface Area: 72.81 Å^2
• Rotatable Bonds: 7