4-(2,5-dimethoxybenzenesulfonyl)-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 395042
• Molecular Formular: C24H23F3N2O6S
• Molecular Mass: 524.5094296
• Monoisotopic Mass: 524.12289213
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N1Cc2c(c(cc(c2)c2ncc(C(F)(F)F)cc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)c1cc(OC)ccc1OC)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C24H23F3N2O6S/c1-32-18-5-7-20(33-2)22(12-18)36(30,31)29-8-9-35-23-16(14-29)10-15(11-21(23)34-3)19-6-4-17(13-28-19)24(25,26)27/h4-7,10-13H,8-9,14H2,1-3H3
• InChIKey: BQRJYSBOCRNZFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethoxybenzenesulfonyl)-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(2,5-dimethoxybenzenesulfonyl)-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(2,5-dimethoxyphenyl)sulfonyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.6390126
• LogD (pH = 7.4): 3.642104
• Log P: 3.6421435
• Molar Refractivity: 125.0867 cm^3
• Polarizability: 49.368477 Å^3
• Polar Surface Area: 87.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 4.6
• LOG S: -5.05
• Polar Surface Area: 87.19 Å^2
• Rotatable Bonds: 2