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

• ChemBase ID: 538268
• Molecular Formular: C19H18N2O2
• Molecular Mass: 306.35842
• Monoisotopic Mass: 306.13682783
• SMILES: c12c(c(cc(c1)c1cc3c(nc1)cccc3)OC)OCCNC2
• Canonical SMILES: COc1cc(cc2c1OCCNC2)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C19H18N2O2/c1-22-18-10-14(9-16-11-20-6-7-23-19(16)18)15-8-13-4-2-3-5-17(13)21-12-15/h2-5,8-10,12,20H,6-7,11H2,1H3
• InChIKey: WDYDGXWNVVSEIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• Synonyms: 9-methoxy-7-quinolin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Polarizability: 37.50885 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10276564
• LogD (pH = 7.4): 1.4981405
• Log P: 2.8496072
• Molar Refractivity: 89.3209 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -2.43