2-methyl-5-({4-[4-(propan-2-yl)piperazine-1-carbonyl]-1,3-oxazol-2-yl}methoxy)-1,3-benzothiazole

• ChemBase ID: 685323
• Molecular Formular: C20H24N4O3S
• Molecular Mass: 400.49456
• Monoisotopic Mass: 400.15691165
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C20H24N4O3S/c1-13(2)23-6-8-24(9-7-23)20(25)17-11-27-19(22-17)12-26-15-4-5-18-16(10-15)21-14(3)28-18/h4-5,10-11,13H,6-9,12H2,1-3H3
• InChIKey: VAWCHUIKUZHXQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-({4-[4-(propan-2-yl)piperazine-1-carbonyl]-1,3-oxazol-2-yl}methoxy)-1,3-benzothiazole
• IUPAC Traditional name: 5-{[4-(4-isopropylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methoxy}-2-methyl-1,3-benzothiazole
• Synonyms: 5-({4-[(4-isopropylpiperazin-1-yl)carbonyl]-1,3-oxazol-2-yl}methoxy)-2-methyl-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5867602
• LogD (pH = 7.4): 1.9700762
• Log P: 2.1227415
• Molar Refractivity: 106.3989 cm^3
• Polarizability: 42.009686 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.62
• LOG S: -2.65
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 5