(2E)-3-(3-fluorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]prop-2-en-1-one

• ChemBase ID: 706460
• Molecular Formular: C29H29FN2O4
• Molecular Mass: 488.5499632
• Monoisotopic Mass: 488.21113564
• SMILES: c12c(c(cc(c2)c2cnccc2)OCC2OCCCC2)OCCN(C(=O)/C=C/c2cc(F)ccc2)C1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1cccnc1
• InChI: InChI=1S/C29H29FN2O4/c30-25-7-3-5-21(15-25)9-10-28(33)32-12-14-35-29-24(19-32)16-23(22-6-4-11-31-18-22)17-27(29)36-20-26-8-1-2-13-34-26/h3-7,9-11,15-18,26H,1-2,8,12-14,19-20H2/b10-9+
• InChIKey: MIEKMBXYJOVXKP-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-fluorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3-fluorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-2-en-1-one
• Synonyms: 4-[(2E)-3-(3-fluorophenyl)-2-propenoyl]-7-(3-pyridinyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.390176
• LogD (pH = 7.4): 4.448701
• Log P: 4.449514
• Molar Refractivity: 136.2969 cm^3
• Polarizability: 53.33888 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.96
• LOG S: -6.41
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 6