7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-{[5-(methoxymethyl)furan-2-yl]methyl}-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 616845
• Molecular Formular: C27H28ClF3N2O5
• Molecular Mass: 552.9698296
• Monoisotopic Mass: 552.16388435
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c1)OCC1OCCC1)OCCN(C2)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C27H28ClF3N2O5/c1-34-15-22-5-4-20(38-22)14-33-6-8-36-26-18(13-33)9-17(10-24(26)37-16-21-3-2-7-35-21)25-23(28)11-19(12-32-25)27(29,30)31/h4-5,9-12,21H,2-3,6-8,13-16H2,1H3
• InChIKey: ISWQEMJGPWYIEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-{[5-(methoxymethyl)furan-2-yl]methyl}-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-{[5-(methoxymethyl)furan-2-yl]methyl}-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-{[5-(methoxymethyl)-2-furyl]methyl}-9-(tetrahydro-2-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4925225
• LogD (pH = 7.4): 4.643895
• Log P: 4.7241583
• Molar Refractivity: 135.6467 cm^3
• Polarizability: 52.85579 Å^3
• Polar Surface Area: 66.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.94
• LOG S: -5.96
• Polar Surface Area: 66.19 Å^2
• Rotatable Bonds: 7