1-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 477425
• Molecular Formular: C28H30ClF3N4O4
• Molecular Mass: 579.0104096
• Monoisotopic Mass: 578.1907678
• SMILES: n1(nc(cc1C)C)CCC(=O)N1Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F)CCn1nc(cc1C)C
• InChI: InChI=1S/C28H30ClF3N4O4/c1-17-10-18(2)36(34-17)6-5-25(37)35-7-9-39-27-20(15-35)11-19(12-24(27)40-16-22-4-3-8-38-22)26-23(29)13-21(14-33-26)28(30,31)32/h10-14,22H,3-9,15-16H2,1-2H3
• InChIKey: BVFPQGKORDHMAD-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}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-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}-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
• Synonyms: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-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): 4.0377955
• LogD (pH = 7.4): 4.0408945
• Log P: 4.040934
• Molar Refractivity: 154.3127 cm^3
• Polarizability: 55.33641 Å^3
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.47
• LOG S: -7.79
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 7