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

• ChemBase ID: 503368
• Molecular Formular: C20H18N2O3S
• Molecular Mass: 366.43352
• Monoisotopic Mass: 366.10381345
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)C1CC1)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)C1CC1
• InChI: InChI=1S/C20H18N2O3S/c23-16-10-13(19-21-15-3-1-2-4-17(15)26-19)9-14-11-22(7-8-25-18(14)16)20(24)12-5-6-12/h1-4,9-10,12,23H,5-8,11H2
• InChIKey: GYYADMXMRYMFTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.453356
• LogD (pH = 7.4): 3.4483027
• Log P: 3.4535677
• Molar Refractivity: 108.9185 cm^3
• Polarizability: 39.8125 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: 3.32
• LOG S: -4.71
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2