1-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methoxyethan-1-one

• ChemBase ID: 623107
• Molecular Formular: C20H19NO4S
• Molecular Mass: 369.43416
• Monoisotopic Mass: 369.10347909
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)C(=O)COC)csc2c1cccc2
• Canonical SMILES: COCC(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C20H19NO4S/c1-24-11-19(23)21-6-7-25-20-14(10-21)8-13(9-17(20)22)16-12-26-18-5-3-2-4-15(16)18/h2-5,8-9,12,22H,6-7,10-11H2,1H3
• InChIKey: ZTQRBDALKHGYEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone
• Synonyms: 7-(1-benzothien-3-yl)-4-(methoxyacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.597991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8578696
• LogD (pH = 7.4): 2.8551788
• Log P: 2.857904
• Molar Refractivity: 100.2767 cm^3
• Polarizability: 40.93642 Å^3
• Polar Surface Area: 59.0 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: 3.98
• LOG S: -5.29
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3