4-(5-chloro-2-methoxybenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 386459
• Molecular Formular: C28H30ClNO6S
• Molecular Mass: 544.0589
• Monoisotopic Mass: 543.14823637
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)N1Cc2c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCOc2c(C1)cc(cc2OCC1COCC1)c1ccccc1C)Cl
• InChI: InChI=1S/C28H30ClNO6S/c1-19-5-3-4-6-24(19)21-13-22-16-30(37(31,32)27-15-23(29)7-8-25(27)33-2)10-12-35-28(22)26(14-21)36-18-20-9-11-34-17-20/h3-8,13-15,20H,9-12,16-18H2,1-2H3
• InChIKey: YQEWBGOJSXWHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-2-methoxybenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(5-chloro-2-methoxybenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(5-chloro-2-methoxyphenyl)sulfonyl]-7-(2-methylphenyl)-9-(tetrahydro-3-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.8900294
• LogD (pH = 7.4): 4.8900294
• Log P: 4.8900294
• Molar Refractivity: 143.6184 cm^3
• Polarizability: 57.603767 Å^3
• Polar Surface Area: 74.3 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: 5.53
• LOG S: -6.01
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 5