7-(1,3-benzothiazol-2-yl)-4-[5-(4-methoxyphenyl)furan-2-carbonyl]-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 340548
• Molecular Formular: C32H28N2O6S
• Molecular Mass: 568.63952
• Monoisotopic Mass: 568.16680763
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C(=O)c1oc(cc1)c1ccc(cc1)OC)C2
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C32H28N2O6S/c1-36-23-8-6-20(7-9-23)26-10-11-27(40-26)32(35)34-13-15-38-30-22(18-34)16-21(17-28(30)39-24-12-14-37-19-24)31-33-25-4-2-3-5-29(25)41-31/h2-11,16-17,24H,12-15,18-19H2,1H3
• InChIKey: GMZXMEZJQHMQKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-4-[5-(4-methoxyphenyl)furan-2-carbonyl]-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-4-[5-(4-methoxyphenyl)furan-2-carbonyl]-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-[5-(4-methoxyphenyl)-2-furoyl]-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.0447235
• LogD (pH = 7.4): 5.0448666
• Log P: 5.0448685
• Molar Refractivity: 164.15 cm^3
• Polarizability: 62.13578 Å^3
• Polar Surface Area: 83.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 5.99
• LOG S: -6.09
• Polar Surface Area: 83.26 Å^2
• Rotatable Bonds: 5