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

• ChemBase ID: 328915
• Molecular Formular: C28H28ClF3N2O5
• Molecular Mass: 564.9805296
• Monoisotopic Mass: 564.16388435
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c1)OCC1OCCC1)OCCN(C2)Cc1c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F)O
• InChI: InChI=1S/C28H28ClF3N2O5/c1-36-21-4-5-24(35)18(10-21)14-34-6-8-38-27-19(15-34)9-17(11-25(27)39-16-22-3-2-7-37-22)26-23(29)12-20(13-33-26)28(30,31)32/h4-5,9-13,22,35H,2-3,6-8,14-16H2,1H3
• InChIKey: ZELRNGFBFQDGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.164506
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.3747432
• LogD (pH = 7.4): 5.0146427
• Log P: 5.2359905
• Molar Refractivity: 140.2553 cm^3
• Polarizability: 54.703033 Å^3
• Polar Surface Area: 73.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 5.42
• LOG S: -6.56
• Polar Surface Area: 73.28 Å^2
• Rotatable Bonds: 6