2-(4-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-1-yl)-1,3-benzothiazole

• ChemBase ID: 336991
• Molecular Formular: C22H21N5O3S
• Molecular Mass: 435.49884
• Monoisotopic Mass: 435.13651056
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2nc(no2)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: C1CN(CCN(C1)c1nc2c(s1)cccc2)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21N5O3S/c1-2-5-19-16(4-1)23-22(31-19)27-9-3-8-26(10-11-27)13-20-24-21(25-30-20)15-6-7-17-18(12-15)29-14-28-17/h1-2,4-7,12H,3,8-11,13-14H2
• InChIKey: LKGJEDFDWKKLNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(4-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-1-yl)-1,3-benzothiazole
• Synonyms: 2-(4-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-1-yl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.0047073
• LogD (pH = 7.4): 4.435515
• Log P: 4.6120095
• Molar Refractivity: 127.6798 cm^3
• Polarizability: 46.042698 Å^3
• Polar Surface Area: 76.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.51
• LOG S: -3.29
• Polar Surface Area: 76.75 Å^2
• Rotatable Bonds: 4