4-(2-chlorobenzenesulfonyl)-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 572518
• Molecular Formular: C22H21ClN2O5S
• Molecular Mass: 460.93054
• Monoisotopic Mass: 460.08597046
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1)c1c(Cl)cccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)c1ccccc1Cl)c1cccc(n1)OC
• InChI: InChI=1S/C22H21ClN2O5S/c1-28-19-13-15(18-7-5-9-21(24-18)29-2)12-16-14-25(10-11-30-22(16)19)31(26,27)20-8-4-3-6-17(20)23/h3-9,12-13H,10-11,14H2,1-2H3
• InChIKey: NUGCXSXCWISEBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chlorobenzenesulfonyl)-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(2-chlorobenzenesulfonyl)-9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(2-chlorophenyl)sulfonyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.120165
• LogD (pH = 7.4): 4.120465
• Log P: 4.1204686
• Molar Refractivity: 117.7681 cm^3
• Polarizability: 47.660275 Å^3
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.67
• LOG S: -4.51
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 2