4-benzoyl-7-(1,3-benzothiazol-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 614480
• Molecular Formular: C23H18N2O3S
• Molecular Mass: 402.46562
• Monoisotopic Mass: 402.10381345
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)c1ccccc1)C2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccccc1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H18N2O3S/c26-19-13-16(22-24-18-8-4-5-9-20(18)29-22)12-17-14-25(10-11-28-21(17)19)23(27)15-6-2-1-3-7-15/h1-9,12-13,26H,10-11,14H2
• InChIKey: JWUUQAOWRMWVRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.31066
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5277343
• LogD (pH = 7.4): 4.5226808
• Log P: 4.527946
• Molar Refractivity: 122.1898 cm^3
• Polarizability: 44.398346 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.66
• LOG S: -5.26
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2