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

• ChemBase ID: 432457
• Molecular Formular: C20H16N4O3S
• Molecular Mass: 392.43104
• Monoisotopic Mass: 392.09431139
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)c1n[nH]cc1)C2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1n[nH]cc1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H16N4O3S/c25-16-10-12(19-22-14-3-1-2-4-17(14)28-19)9-13-11-24(7-8-27-18(13)16)20(26)15-5-6-21-23-15/h1-6,9-10,25H,7-8,11H2,(H,21,23)
• InChIKey: TVTHUVSAULZWTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.267068
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2177598
• LogD (pH = 7.4): 3.212156
• Log P: 3.2179804
• Molar Refractivity: 115.5052 cm^3
• Polarizability: 41.217514 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: 1.56
• LOG S: -3.39
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 2