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

• ChemBase ID: 692150
• Molecular Formular: C19H17NO4S
• Molecular Mass: 355.40758
• Monoisotopic Mass: 355.08782903
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)C(=O)CO)csc2c1cccc2
• Canonical SMILES: OCC(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C19H17NO4S/c21-10-18(23)20-5-6-24-19-13(9-20)7-12(8-16(19)22)15-11-25-17-4-2-1-3-14(15)17/h1-4,7-8,11,21-22H,5-6,9-10H2
• InChIKey: UOXVJPZKFWCXGX-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-hydroxyethan-1-one
• IUPAC Traditional name: 1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-hydroxyethanone
• Synonyms: 7-(1-benzothien-3-yl)-4-glycoloyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.597951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2147431
• LogD (pH = 7.4): 2.212052
• Log P: 2.2147775
• Molar Refractivity: 95.5255 cm^3
• Polarizability: 39.01979 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.34
• LOG S: -4.64
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2