2-(2H-1,3-benzodioxol-5-yl)-5-(quinoxalin-5-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 484810
• Molecular Formular: C25H21N3O2S
• Molecular Mass: 427.51814
• Monoisotopic Mass: 427.13544793
• SMILES: N1(c2c(SC(c3cc4c(OCO4)cc3)CC1)cccc2)Cc1c2nccnc2ccc1
• Canonical SMILES: c1ccc2c(c1)N(CCC(S2)c1ccc2c(c1)OCO2)Cc1cccc2c1nccn2
• InChI: InChI=1S/C25H21N3O2S/c1-2-7-24-20(6-1)28(15-18-4-3-5-19-25(18)27-12-11-26-19)13-10-23(31-24)17-8-9-21-22(14-17)30-16-29-21/h1-9,11-12,14,23H,10,13,15-16H2
• InChIKey: ZRLQBJMVUHOEEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8470187
• LogD (pH = 7.4): 4.8481507
• Log P: 4.848165
• Molar Refractivity: 122.295 cm^3
• Polarizability: 48.548397 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.09
• LOG S: -5.87
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 3