7-(1-benzothiophen-3-yl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 649934
• Molecular Formular: C22H21N3O2S
• Molecular Mass: 391.48604
• Monoisotopic Mass: 391.13544793
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)Cc2cn(nc2)C)csc2c1cccc2
• Canonical SMILES: Cn1ncc(c1)CN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C22H21N3O2S/c1-24-11-15(10-23-24)12-25-6-7-27-22-17(13-25)8-16(9-20(22)26)19-14-28-21-5-3-2-4-18(19)21/h2-5,8-11,14,26H,6-7,12-13H2,1H3
• InChIKey: OWUDQYMKNIIRKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-benzothiophen-3-yl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(1-benzothiophen-3-yl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(1-benzothien-3-yl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.600071
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7766232
• LogD (pH = 7.4): 3.8830397
• Log P: 3.9574645
• Molar Refractivity: 123.0681 cm^3
• Polarizability: 45.070866 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -4.43
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 3