7-(1,3-benzothiazol-2-yl)-4-(4-methyl-1H-imidazole-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 750230
• Molecular Formular: C21H18N4O3S
• Molecular Mass: 406.45762
• Monoisotopic Mass: 406.10996146
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)c1nc(c[nH]1)C)C2
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H18N4O3S/c1-12-10-22-19(23-12)21(27)25-6-7-28-18-14(11-25)8-13(9-16(18)26)20-24-15-4-2-3-5-17(15)29-20/h2-5,8-10,26H,6-7,11H2,1H3,(H,22,23)
• InChIKey: SMSNYHSHWHFTCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.305478
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9163952
• LogD (pH = 7.4): 2.9130414
• Log P: 2.918391
• Molar Refractivity: 119.2133 cm^3
• Polarizability: 42.988728 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.77
• LOG S: -4.52
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 2