4-(5-chloro-2-methoxybenzenesulfonyl)-9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 389610
• Molecular Formular: C26H23ClN2O5S
• Molecular Mass: 510.98922
• Monoisotopic Mass: 510.10162053
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)N1Cc2c(c(cc(c2)c2cc3c(nc2)cccc3)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)c1cc(Cl)ccc1OC)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C26H23ClN2O5S/c1-32-23-8-7-21(27)14-25(23)35(30,31)29-9-10-34-26-20(16-29)12-18(13-24(26)33-2)19-11-17-5-3-4-6-22(17)28-15-19/h3-8,11-15H,9-10,16H2,1-2H3
• InChIKey: KKVRNFALHHTXKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-2-methoxybenzenesulfonyl)-9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(5-chloro-2-methoxybenzenesulfonyl)-9-methoxy-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(5-chloro-2-methoxyphenyl)sulfonyl]-9-methoxy-7-(3-quinolinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.5011945
• LogD (pH = 7.4): 4.5153046
• Log P: 4.5154877
• Molar Refractivity: 133.9048 cm^3
• Polarizability: 55.11493 Å^3
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 5.46
• LOG S: -5.76
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 2