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

• ChemBase ID: 560301
• Molecular Formular: C26H25ClF3N3O4S
• Molecular Mass: 568.0076096
• Monoisotopic Mass: 567.12063964
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCCN(C(=O)Cc2nc(sc2)C)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F)Cc1csc(n1)C
• InChI: InChI=1S/C26H25ClF3N3O4S/c1-15-32-19(14-38-15)10-23(34)33-4-6-36-25-17(12-33)7-16(8-22(25)37-13-20-3-2-5-35-20)24-21(27)9-18(11-31-24)26(28,29)30/h7-9,11,14,20H,2-6,10,12-13H2,1H3
• InChIKey: DOMULMRBAXIFJE-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-(2-methyl-1,3-thiazol-4-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-(2-methyl-1,3-thiazol-4-yl)ethanone
• Synonyms: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): 4.371138
• LogD (pH = 7.4): 4.372584
• Log P: 4.3726025
• Molar Refractivity: 135.4688 cm^3
• Polarizability: 52.762856 Å^3
• Polar Surface Area: 73.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.79
• LOG S: -7.13
• Polar Surface Area: 73.78 Å^2
• Rotatable Bonds: 6