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

• ChemBase ID: 499418
• Molecular Formular: C22H20N2O3S
• Molecular Mass: 392.4708
• Monoisotopic Mass: 392.11946351
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)Cc2onc(c2)C)csc2c1cccc2
• Canonical SMILES: Cc1noc(c1)CN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C22H20N2O3S/c1-14-8-17(27-23-14)12-24-6-7-26-22-16(11-24)9-15(10-20(22)25)19-13-28-21-5-3-2-4-18(19)21/h2-5,8-10,13,25H,6-7,11-12H2,1H3
• InChIKey: UZAKJFVNSSPCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.599795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9558673
• LogD (pH = 7.4): 3.8971298
• Log P: 3.945521
• Molar Refractivity: 110.0757 cm^3
• Polarizability: 44.226147 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.33
• LOG S: -4.75
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 3