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

• ChemBase ID: 340536
• Molecular Formular: C24H22N2O3S
• Molecular Mass: 418.50808
• Monoisotopic Mass: 418.13511357
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H22N2O3S/c1-28-21-8-4-2-6-16(21)14-26-10-11-29-23-18(15-26)12-17(13-20(23)27)24-25-19-7-3-5-9-22(19)30-24/h2-9,12-13,27H,10-11,14-15H2,1H3
• InChIKey: JEAWIYYEARMZJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.312797
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0838857
• LogD (pH = 7.4): 4.968962
• Log P: 5.013679
• Molar Refractivity: 128.3239 cm^3
• Polarizability: 47.465527 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: 4.99
• LOG S: -4.93
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 3