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

• ChemBase ID: 477817
• Molecular Formular: C26H25N3OS
• Molecular Mass: 427.5612
• Monoisotopic Mass: 427.17183344
• SMILES: N1(c2c(SC(c3cc(c(cc3)OC)C)CC1)cccc2)Cc1cc2nccnc2cc1
• Canonical SMILES: COc1ccc(cc1C)C1CCN(c2c(S1)cccc2)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C26H25N3OS/c1-18-15-20(8-10-24(18)30-2)25-11-14-29(23-5-3-4-6-26(23)31-25)17-19-7-9-21-22(16-19)28-13-12-27-21/h3-10,12-13,15-16,25H,11,14,17H2,1-2H3
• InChIKey: JWTRLNKSJJVWSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.5797677
• LogD (pH = 7.4): 5.5806704
• Log P: 5.580682
• Molar Refractivity: 128.0325 cm^3
• Polarizability: 50.411026 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: 5.94
• LOG S: -7.07
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3