7-(1,3-benzothiazol-2-yl)-4-[(4-methoxy-3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 777480
• Molecular Formular: C25H24N2O3S
• Molecular Mass: 432.53466
• Monoisotopic Mass: 432.15076364
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H24N2O3S/c1-16-11-17(7-8-22(16)29-2)14-27-9-10-30-24-19(15-27)12-18(13-21(24)28)25-26-20-5-3-4-6-23(20)31-25/h3-8,11-13,28H,9-10,14-15H2,1-2H3
• InChIKey: VUSFSVRNBQYDHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-4-[(4-methoxy-3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-4-[(4-methoxy-3-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-methylbenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.313403
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3600354
• LogD (pH = 7.4): 5.452241
• Log P: 5.5271006
• Molar Refractivity: 133.3651 cm^3
• Polarizability: 49.2323 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.48
• LOG S: -5.5
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 3