7-(1,3-benzothiazol-2-yl)-9-methoxy-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 581524
• Molecular Formular: C25H22N4O2S2
• Molecular Mass: 474.59778
• Monoisotopic Mass: 474.11841796
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC)OCCN(C2)Cc1n(c2nccs2)ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccn1c1nccs1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H22N4O2S2/c1-30-21-14-17(24-27-20-6-2-3-7-22(20)33-24)13-18-15-28(10-11-31-23(18)21)16-19-5-4-9-29(19)25-26-8-12-32-25/h2-9,12-14H,10-11,15-16H2,1H3
• InChIKey: FCSQINKNCOXXMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-9-methoxy-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-9-methoxy-4-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1,3-benzothiazol-2-yl)-9-methoxy-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.544032
• LogD (pH = 7.4): 5.4953446
• Log P: 5.541807
• Molar Refractivity: 150.6546 cm^3
• Polarizability: 51.929375 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.09
• LOG S: -4.59
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 4