2-methyl-5-({3-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-1,3-benzothiazole

• ChemBase ID: 425000
• Molecular Formular: C23H22N4O3S
• Molecular Mass: 434.51078
• Monoisotopic Mass: 434.14126158
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)noc(c1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C23H22N4O3S/c1-15-25-19-12-16(8-9-22(19)31-15)29-14-17-13-20(26-30-17)23(28)27-11-5-3-7-21(27)18-6-2-4-10-24-18/h2,4,6,8-10,12-13,21H,3,5,7,11,14H2,1H3
• InChIKey: LNYJPTTVXGLWBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-({3-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-1,3-benzothiazole
• IUPAC Traditional name: 2-methyl-5-({3-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-1,3-benzothiazole
• Synonyms: 2-methyl-5-[(3-{[2-(2-pyridinyl)-1-piperidinyl]carbonyl}-5-isoxazolyl)methoxy]-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4048495
• LogD (pH = 7.4): 3.4220994
• Log P: 3.4223225
• Molar Refractivity: 116.2853 cm^3
• Polarizability: 45.49251 Å^3
• Polar Surface Area: 81.35 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: 3.48
• LOG S: -5.72
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5