2-(4-fluorophenyl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase ID: 794726
• Molecular Formular: C28H30FNO4S
• Molecular Mass: 495.6055032
• Monoisotopic Mass: 495.18795767
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCC2OCCCC2)OCCN(C(=O)Cc2ccc(F)cc2)C1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1ccc(s1)C
• InChI: InChI=1S/C28H30FNO4S/c1-19-5-10-26(35-19)21-15-22-17-30(27(31)14-20-6-8-23(29)9-7-20)11-13-33-28(22)25(16-21)34-18-24-4-2-3-12-32-24/h5-10,15-16,24H,2-4,11-14,17-18H2,1H3
• InChIKey: NAPJBIFFHZILBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-fluorophenyl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• Synonyms: 4-[(4-fluorophenyl)acetyl]-7-(5-methyl-2-thienyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.565103
• LogD (pH = 7.4): 5.565103
• Log P: 5.565103
• Molar Refractivity: 134.7057 cm^3
• Polarizability: 52.98336 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.59
• LOG S: -7.5
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6