2-(2-methoxyphenyl)-5-(quinoxalin-6-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 747296
• Molecular Formular: C25H23N3OS
• Molecular Mass: 413.53462
• Monoisotopic Mass: 413.15618337
• SMILES: N1(c2c(SC(c3c(OC)cccc3)CC1)cccc2)Cc1cc2nccnc2cc1
• Canonical SMILES: COc1ccccc1C1CCN(c2c(S1)cccc2)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C25H23N3OS/c1-29-23-8-4-2-6-19(23)24-12-15-28(22-7-3-5-9-25(22)30-24)17-18-10-11-20-21(16-18)27-14-13-26-20/h2-11,13-14,16,24H,12,15,17H2,1H3
• InChIKey: VOOMHPLCEQAQNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-5-(quinoxalin-6-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 2-(2-methoxyphenyl)-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 2-(2-methoxyphenyl)-5-(6-quinoxalinylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.066497
• LogD (pH = 7.4): 5.0672507
• Log P: 5.0672603
• Molar Refractivity: 122.9913 cm^3
• Polarizability: 48.644073 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.08
• LOG S: -6.37
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3