2-({2-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}methyl)-1,3-benzoxazole

• ChemBase ID: 631060
• Molecular Formular: C18H17N5OS
• Molecular Mass: 351.42548
• Monoisotopic Mass: 351.11538119
• SMILES: c1(c2n(Cc3nc4c(o3)cccc4)ccn2)sc(nc1)N1CCCC1
• Canonical SMILES: C1CCN(C1)c1ncc(s1)c1nccn1Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C18H17N5OS/c1-2-6-14-13(5-1)21-16(24-14)12-23-10-7-19-17(23)15-11-20-18(25-15)22-8-3-4-9-22/h1-2,5-7,10-11H,3-4,8-9,12H2
• InChIKey: BWZHDNBJFDJSOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}methyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-({2-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]imidazol-1-yl}methyl)-1,3-benzoxazole
• Synonyms: 2-{[2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1H-imidazol-1-yl]methyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9125133
• LogD (pH = 7.4): 3.0979562
• Log P: 3.1010714
• Molar Refractivity: 106.0512 cm^3
• Polarizability: 37.819145 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.77
• LOG S: -3.27
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4