4-(2,1,3-benzothiadiazole-4-sulfonyl)-7-(5-chloropyridin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 423103
• Molecular Formular: C21H17ClN4O4S2
• Molecular Mass: 488.96708
• Monoisotopic Mass: 488.03797472
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N1Cc2c(c(cc(c2)c2ncc(cc2)Cl)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)c1cccc2c1nsn2)c1ccc(cn1)Cl
• InChI: InChI=1S/C21H17ClN4O4S2/c1-29-18-10-13(16-6-5-15(22)11-23-16)9-14-12-26(7-8-30-21(14)18)32(27,28)19-4-2-3-17-20(19)25-31-24-17/h2-6,9-11H,7-8,12H2,1H3
• InChIKey: AQLGQDVKYHEMEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,1,3-benzothiadiazole-4-sulfonyl)-7-(5-chloropyridin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(2,1,3-benzothiadiazole-4-sulfonyl)-7-(5-chloropyridin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-(5-chloro-2-pyridinyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.826856
• LogD (pH = 7.4): 3.8273056
• Log P: 3.8273113
• Molar Refractivity: 121.4738 cm^3
• Polarizability: 49.616695 Å^3
• Polar Surface Area: 94.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 4.88
• LOG S: -4.46
• Polar Surface Area: 94.51 Å^2
• Rotatable Bonds: 2