1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase ID: 391480
• Molecular Formular: C24H23NO3S
• Molecular Mass: 405.50932
• Monoisotopic Mass: 405.1398646
• SMILES: c12c(c(OC3c4c(CC3)cccc4)cc(c3sccc3)c2)OCCN(C1)C(=O)C
• Canonical SMILES: CC(=O)N1CCOc2c(C1)cc(cc2OC1CCc2c1cccc2)c1cccs1
• InChI: InChI=1S/C24H23NO3S/c1-16(26)25-10-11-27-24-19(15-25)13-18(23-7-4-12-29-23)14-22(24)28-21-9-8-17-5-2-3-6-20(17)21/h2-7,12-14,21H,8-11,15H2,1H3
• InChIKey: XRWVHRMDZFCYTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• Synonyms: 4-acetyl-9-(2,3-dihydro-1H-inden-1-yloxy)-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.34774
• LogD (pH = 7.4): 4.34774
• Log P: 4.34774
• Molar Refractivity: 114.0488 cm^3
• Polarizability: 45.2751 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.6
• LOG S: -5.17
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3