2-[1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1,3-benzothiazole

• ChemBase ID: 538806
• Molecular Formular: C22H20N4O3S
• Molecular Mass: 420.4842
• Monoisotopic Mass: 420.12561152
• SMILES: c1(nc2c(s1)cccc2)C1N(C(=O)c2noc(c2)COc2cnc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H20N4O3S/c1-14-8-9-15(12-23-14)28-13-16-11-18(25-29-16)22(27)26-10-4-6-19(26)21-24-17-5-2-3-7-20(17)30-21/h2-3,5,7-9,11-12,19H,4,6,10,13H2,1H3
• InChIKey: XCGHPOWXGYQTET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1,3-benzothiazole
• Synonyms: 2-{1-[(5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]-2-pyrrolidinyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7689984
• LogD (pH = 7.4): 2.9743164
• Log P: 2.9777539
• Molar Refractivity: 111.6843 cm^3
• Polarizability: 43.67099 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: 3.04
• LOG S: -5.43
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5