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

• ChemBase ID: 330183
• Molecular Formular: C24H22N2O2S
• Molecular Mass: 402.50868
• Monoisotopic Mass: 402.14019895
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1c(C)cccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1ccccc1C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H22N2O2S/c1-16-6-2-3-7-17(16)14-26-10-11-28-23-19(15-26)12-18(13-21(23)27)24-25-20-8-4-5-9-22(20)29-24/h2-9,12-13,27H,10-11,14-15H2,1H3
• InChIKey: ICLOAKTWACQGNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.315652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1105657
• LogD (pH = 7.4): 5.5130963
• Log P: 5.6847715
• Molar Refractivity: 126.9019 cm^3
• Polarizability: 46.738476 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: 5.52
• LOG S: -5.17
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3