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

• ChemBase ID: 413226
• Molecular Formular: C26H27NO3S
• Molecular Mass: 433.56248
• Monoisotopic Mass: 433.17116473
• SMILES: N1(C(=O)C(C)C)Cc2c(c(OC3c4c(CC3)cccc4)cc(c3sccc3)c2)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OC1CCc2c1cccc2)c1cccs1)C(C)C
• InChI: InChI=1S/C26H27NO3S/c1-17(2)26(28)27-11-12-29-25-20(16-27)14-19(24-8-5-13-31-24)15-23(25)30-22-10-9-18-6-3-4-7-21(18)22/h3-8,13-15,17,22H,9-12,16H2,1-2H3
• InChIKey: WCJQMTIKBRBHHH-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]-2-methylpropan-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]-2-methylpropan-1-one
• Synonyms: 9-(2,3-dihydro-1H-inden-1-yloxy)-4-isobutyryl-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5912623
• LogD (pH = 7.4): 5.5912623
• Log P: 5.5912623
• Molar Refractivity: 123.2502 cm^3
• Polarizability: 48.962906 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.43
• LOG S: -6.07
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3