7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 489098
• Molecular Formular: C26H28ClF3N4O3
• Molecular Mass: 536.9737296
• Monoisotopic Mass: 536.18020312
• SMILES: c1(c(nn(c1)C)C)CN1Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C26H28ClF3N4O3/c1-16-19(12-33(2)32-16)14-34-5-7-36-25-18(13-34)8-17(9-23(25)37-15-21-4-3-6-35-21)24-22(27)10-20(11-31-24)26(28,29)30/h8-12,21H,3-7,13-15H2,1-2H3
• InChIKey: UQENLLDUCYYTLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-[(1,3-dimethyl-1H-pyrazol-4-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-[(1,3-dimethylpyrazol-4-yl)methyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(1,3-dimethyl-1H-pyrazol-4-yl)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): 3.055334
• LogD (pH = 7.4): 4.318197
• Log P: 4.427364
• Molar Refractivity: 145.3061 cm^3
• Polarizability: 51.914825 Å^3
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.27
• LOG S: -6.33
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 6