7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-methoxy-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 393872
• Molecular Formular: C27H24ClF3N4O3
• Molecular Mass: 544.9526696
• Monoisotopic Mass: 544.14890299
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1c[nH]nc1c1ccc(cc1)OC)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C27H24ClF3N4O3/c1-36-21-5-3-16(4-6-21)24-19(12-33-34-24)15-35-7-8-38-26-18(14-35)9-17(10-23(26)37-2)25-22(28)11-20(13-32-25)27(29,30)31/h3-6,9-13H,7-8,14-15H2,1-2H3,(H,33,34)
• InChIKey: WUVFRXDKJFJNFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-methoxy-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-methoxy-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-methoxy-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.527464
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.8845503
• LogD (pH = 7.4): 5.399133
• Log P: 5.629133
• Molar Refractivity: 138.4713 cm^3
• Polarizability: 54.428616 Å^3
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 5.55
• LOG S: -5.89
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 4