2-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}-1,3-benzothiazole

• ChemBase ID: 855013
• Molecular Formular: C18H24N2O2S
• Molecular Mass: 332.46036
• Monoisotopic Mass: 332.15584902
• SMILES: c1(nc2c(s1)cccc2)OC(CN1CCCOCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1nc2c(s1)cccc2)CN1CCCOCC1
• InChI: InChI=1S/C18H24N2O2S/c1-2-3-7-15(14-20-10-6-12-21-13-11-20)22-18-19-16-8-4-5-9-17(16)23-18/h2,4-5,8-9,15H,1,3,6-7,10-14H2
• InChIKey: NTMYLYSSYCHWBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}-1,3-benzothiazole
• IUPAC Traditional name: 2-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}-1,3-benzothiazole
• Synonyms: 2-{[1-(1,4-oxazepan-4-ylmethyl)pent-4-en-1-yl]oxy}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5117468
• LogD (pH = 7.4): 3.2804575
• Log P: 4.024401
• Molar Refractivity: 93.2131 cm^3
• Polarizability: 37.82381 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.53
• LOG S: -5.34
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 7