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

• ChemBase ID: 583730
• Molecular Formular: C21H25N3O3S
• Molecular Mass: 399.5065
• Monoisotopic Mass: 399.16166268
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N1CC(CC1)CC(C)C
• Canonical SMILES: CC(CC1CCN(C1)C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C21H25N3O3S/c1-13(2)8-15-6-7-24(10-15)21(25)18-11-27-20(23-18)12-26-16-4-5-19-17(9-16)22-14(3)28-19/h4-5,9,11,13,15H,6-8,10,12H2,1-3H3
• InChIKey: XYSWTGTZGLUXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-({4-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]-1,3-oxazol-2-yl}methoxy)-1,3-benzothiazole
• IUPAC Traditional name: 2-methyl-5-({4-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]-1,3-oxazol-2-yl}methoxy)-1,3-benzothiazole
• Synonyms: 5-({4-[(3-isobutylpyrrolidin-1-yl)carbonyl]-1,3-oxazol-2-yl}methoxy)-2-methyl-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4459968
• LogD (pH = 7.4): 3.4491255
• Log P: 3.4491656
• Molar Refractivity: 106.9446 cm^3
• Polarizability: 42.318306 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.16
• LOG S: -3.96
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6