7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-4-(thiophene-2-sulfonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 447306
• Molecular Formular: C24H22ClF3N2O5S2
• Molecular Mass: 575.0200896
• Monoisotopic Mass: 574.06107615
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1)c1sccc1
• Canonical SMILES: Clc1cc(cnc1c1cc2CN(CCOc2c(c1)OCC1CCCO1)S(=O)(=O)c1cccs1)C(F)(F)F
• InChI: InChI=1S/C24H22ClF3N2O5S2/c25-19-11-17(24(26,27)28)12-29-22(19)15-9-16-13-30(37(31,32)21-4-2-8-36-21)5-7-34-23(16)20(10-15)35-14-18-3-1-6-33-18/h2,4,8-12,18H,1,3,5-7,13-14H2
• InChIKey: QZOXSXCNKQAODF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-4-(thiophene-2-sulfonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-4-(thiophene-2-sulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(tetrahydro-2-furanylmethoxy)-4-(2-thienylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.9264503
• LogD (pH = 7.4): 4.9265566
• Log P: 4.9265575
• Molar Refractivity: 131.4855 cm^3
• Polarizability: 52.353043 Å^3
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 5.44
• LOG S: -5.82
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 5