5-methyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-benzoxazole

• ChemBase ID: 521655
• Molecular Formular: C20H21N5OS
• Molecular Mass: 379.47864
• Monoisotopic Mass: 379.14668132
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C20H21N5OS/c1-14-4-5-18-17(9-14)23-20(26-18)25-7-2-3-15(10-25)19-21-6-8-24(19)11-16-12-27-13-22-16/h4-6,8-9,12-13,15H,2-3,7,10-11H2,1H3
• InChIKey: MSMDSHAECKFOEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-benzoxazole
• IUPAC Traditional name: 5-methyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-1,3-benzoxazole
• Synonyms: 5-methyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8295302
• LogD (pH = 7.4): 3.6425364
• Log P: 3.7441988
• Molar Refractivity: 104.8994 cm^3
• Polarizability: 40.653202 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: 2.75
• LOG S: -4.32
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4