1-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(thiophen-3-yl)ethan-1-one

• ChemBase ID: 613172
• Molecular Formular: C26H24ClF3N2O4S
• Molecular Mass: 552.9929696
• Monoisotopic Mass: 552.1097406
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCCN(C(=O)Cc2cscc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F)Cc1cscc1
• InChI: InChI=1S/C26H24ClF3N2O4S/c27-21-11-19(26(28,29)30)12-31-24(21)17-9-18-13-32(23(33)8-16-3-7-37-15-16)4-6-35-25(18)22(10-17)36-14-20-2-1-5-34-20/h3,7,9-12,15,20H,1-2,4-6,8,13-14H2
• InChIKey: BSALAEAGWFMTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(thiophen-3-yl)ethanone
• Synonyms: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(tetrahydro-2-furanylmethoxy)-4-(3-thienylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.9852295
• LogD (pH = 7.4): 4.9853354
• Log P: 4.985337
• Molar Refractivity: 133.2975 cm^3
• Polarizability: 51.83495 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.59
• LOG S: -7.27
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 6