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

• ChemBase ID: 526510
• Molecular Formular: C26H26N2O3S
• Molecular Mass: 446.56124
• Monoisotopic Mass: 446.1664137
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C26H26N2O3S/c1-16-17(2)23(30-3)9-8-18(16)14-28-10-11-31-25-20(15-28)12-19(13-22(25)29)26-27-21-6-4-5-7-24(21)32-26/h4-9,12-13,29H,10-11,14-15H2,1-3H3
• InChIKey: OHQWPQWZSSORGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.314504
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.6272902
• LogD (pH = 7.4): 5.9156127
• Log P: 6.040522
• Molar Refractivity: 138.4063 cm^3
• Polarizability: 50.998573 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: 5.88
• LOG S: -5.6
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 3