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

• ChemBase ID: 656531
• Molecular Formular: C27H25NO3S
• Molecular Mass: 443.5573
• Monoisotopic Mass: 443.15551467
• SMILES: c1(c2cc3c(c(c2)OCC)OCCN(C(=O)Cc2ccccc2)C3)csc2c1cccc2
• Canonical SMILES: CCOc1cc(cc2c1OCCN(C2)C(=O)Cc1ccccc1)c1csc2c1cccc2
• InChI: InChI=1S/C27H25NO3S/c1-2-30-24-16-20(23-18-32-25-11-7-6-10-22(23)25)15-21-17-28(12-13-31-27(21)24)26(29)14-19-8-4-3-5-9-19/h3-11,15-16,18H,2,12-14,17H2,1H3
• InChIKey: JCBDJQAYSUWMGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylethan-1-one
• IUPAC Traditional name: 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone
• Synonyms: 7-(1-benzothien-3-yl)-9-ethoxy-4-(phenylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.369067
• LogD (pH = 7.4): 5.369067
• Log P: 5.369067
• Molar Refractivity: 127.7761 cm^3
• Polarizability: 51.8059 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.86
• LOG S: -6.86
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3