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

• ChemBase ID: 767834
• Molecular Formular: C26H26N2O3S
• Molecular Mass: 446.56124
• Monoisotopic Mass: 446.1664137
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C26H26N2O3S/c1-16-11-23(30-3)17(2)10-19(16)14-28-8-9-31-25-20(15-28)12-18(13-22(25)29)26-27-21-6-4-5-7-24(21)32-26/h4-7,10-13,29H,8-9,14-15H2,1-3H3
• InChIKey: YMBGERMXKSZYNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3144865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.6303496
• LogD (pH = 7.4): 5.916383
• Log P: 6.040522
• Molar Refractivity: 138.4063 cm^3
• Polarizability: 50.99833 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: 5.93
• LOG S: -5.84
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 3