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

• ChemBase ID: 470966
• Molecular Formular: C27H27N3O2S
• Molecular Mass: 457.58718
• Monoisotopic Mass: 457.18239812
• SMILES: N1(c2c(SC(c3cc(c(cc3)OC)C)CC1)cc(cc2)OC)Cc1c2nccnc2ccc1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cccc2c1nccn2)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C27H27N3O2S/c1-18-15-19(7-10-24(18)32-3)25-11-14-30(23-9-8-21(31-2)16-26(23)33-25)17-20-5-4-6-22-27(20)29-13-12-28-22/h4-10,12-13,15-16,25H,11,14,17H2,1-3H3
• InChIKey: VRPKUKFXASREBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-(4-methoxy-3-methylphenyl)-5-(quinoxalin-5-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 8-methoxy-2-(4-methoxy-3-methylphenyl)-5-(quinoxalin-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 8-methoxy-2-(4-methoxy-3-methylphenyl)-5-(5-quinoxalinylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.417538
• LogD (pH = 7.4): 5.422941
• Log P: 5.4230103
• Molar Refractivity: 134.4957 cm^3
• Polarizability: 52.899567 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.96
• LOG S: -6.91
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 3