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

• ChemBase ID: 603842
• Molecular Formular: C24H22N2O3S
• Molecular Mass: 418.50808
• Monoisotopic Mass: 418.13511357
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H22N2O3S/c1-28-19-6-4-5-16(11-19)14-26-9-10-29-23-18(15-26)12-17(13-21(23)27)24-25-20-7-2-3-8-22(20)30-24/h2-8,11-13,27H,9-10,14-15H2,1H3
• InChIKey: HNRMJSKBUPVPBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.313072
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.960052
• LogD (pH = 7.4): 4.955035
• Log P: 5.013679
• Molar Refractivity: 128.3239 cm^3
• Polarizability: 47.46531 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: -4.8
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 3