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

• ChemBase ID: 789476
• Molecular Formular: C24H22N2O2S
• Molecular Mass: 402.50868
• Monoisotopic Mass: 402.14019895
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H22N2O2S/c1-16-5-4-6-17(11-16)14-26-9-10-28-23-19(15-26)12-18(13-21(23)27)24-25-20-7-2-3-8-22(20)29-24/h2-8,11-13,27H,9-10,14-15H2,1H3
• InChIKey: CBGIIIKALKIFBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.314646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.248132
• LogD (pH = 7.4): 5.553829
• Log P: 5.6847715
• Molar Refractivity: 126.9019 cm^3
• Polarizability: 46.738243 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.57
• LOG S: -5.5
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3