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

• ChemBase ID: 477589
• Molecular Formular: C21H18N4O3S
• Molecular Mass: 406.45762
• Monoisotopic Mass: 406.10996146
• SMILES: c1(C(=O)N2Cc3c(c(cc(c4nc5c(s4)cccc5)c3)O)OCC2)n(ncc1)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccnn1C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H18N4O3S/c1-24-16(6-7-22-24)21(27)25-8-9-28-19-14(12-25)10-13(11-17(19)26)20-23-15-4-2-3-5-18(15)29-20/h2-7,10-11,26H,8-9,12H2,1H3
• InChIKey: KTYDZGGJUISXRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310658
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8755808
• LogD (pH = 7.4): 2.8705416
• Log P: 2.8758073
• Molar Refractivity: 130.9707 cm^3
• Polarizability: 42.974533 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.41
• LOG S: -3.37
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2