7-(1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 856930
• Molecular Formular: C26H26N2O3S
• Molecular Mass: 446.56124
• Monoisotopic Mass: 446.1664137
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC)OCCN(C2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCOc2c(C1)cc(cc2OC)c1nc2c(s1)cccc2
• InChI: InChI=1S/C26H26N2O3S/c1-3-30-21-10-8-18(9-11-21)16-28-12-13-31-25-20(17-28)14-19(15-23(25)29-2)26-27-22-6-4-5-7-24(22)32-26/h4-11,14-15H,3,12-13,16-17H2,1-2H3
• InChIKey: YBVOKWVIHFTKIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 4.2345905
• LogD (pH = 7.4): 5.4266376
• Log P: 5.5163813
• Molar Refractivity: 137.5548 cm^3
• Polarizability: 51.229103 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 0
• Log P: 5.99
• LOG S: -5.37
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5