4-cyclobutanecarbonyl-9-(2,3-dihydro-1H-inden-1-yloxy)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 523458
• Molecular Formular: C27H27NO3S
• Molecular Mass: 445.57318
• Monoisotopic Mass: 445.17116473
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(OC3c4c(CC3)cccc4)cc(c3sccc3)c2)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OC1CCc2c1cccc2)c1cccs1)C1CCC1
• InChI: InChI=1S/C27H27NO3S/c29-27(19-6-3-7-19)28-12-13-30-26-21(17-28)15-20(25-9-4-14-32-25)16-24(26)31-23-11-10-18-5-1-2-8-22(18)23/h1-2,4-5,8-9,14-16,19,23H,3,6-7,10-13,17H2
• InChIKey: NANDBRRULJIZCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclobutanecarbonyl-9-(2,3-dihydro-1H-inden-1-yloxy)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-cyclobutanecarbonyl-9-(2,3-dihydro-1H-inden-1-yloxy)-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(cyclobutylcarbonyl)-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): 5.572105
• LogD (pH = 7.4): 5.572105
• Log P: 5.572105
• Molar Refractivity: 126.049 cm^3
• Polarizability: 50.073914 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: 5.51
• LOG S: -6.55
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4