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

• ChemBase ID: 644117
• Molecular Formular: C19H18N2O3S
• Molecular Mass: 354.42282
• Monoisotopic Mass: 354.10381345
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)CC(=O)N)csc2c1cccc2
• Canonical SMILES: NC(=O)CN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C19H18N2O3S/c20-18(23)10-21-5-6-24-19-13(9-21)7-12(8-16(19)22)15-11-25-17-4-2-1-3-14(15)17/h1-4,7-8,11,22H,5-6,9-10H2,(H2,20,23)
• InChIKey: ZGPSAUZVKXQOQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.599438
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0352986
• LogD (pH = 7.4): 2.463912
• Log P: 2.476172
• Molar Refractivity: 97.4589 cm^3
• Polarizability: 39.939415 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.45
• LOG S: -4.73
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 3