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

• ChemBase ID: 764384
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N1CCCCCCC1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C20H23N3O3S/c1-14-21-16-11-15(7-8-18(16)27-14)25-13-19-22-17(12-26-19)20(24)23-9-5-3-2-4-6-10-23/h7-8,11-12H,2-6,9-10,13H2,1H3
• InChIKey: KPIAGABFDSWVGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2385736
• LogD (pH = 7.4): 3.2417023
• Log P: 3.2417424
• Molar Refractivity: 102.5254 cm^3
• Polarizability: 40.480717 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.5
• LOG S: -3.82
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4