2-(2H-1,3-benzodioxol-5-yl)-8-methoxy-5-(quinolin-6-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 707124
• Molecular Formular: C27H24N2O3S
• Molecular Mass: 456.55606
• Monoisotopic Mass: 456.15076364
• SMILES: N1(c2c(SC(c3cc4c(OCO4)cc3)CC1)cc(cc2)OC)Cc1cc2c(nccc2)cc1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1ccc2c(c1)cccn2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H24N2O3S/c1-30-21-6-8-23-27(15-21)33-26(20-5-9-24-25(14-20)32-17-31-24)10-12-29(23)16-18-4-7-22-19(13-18)3-2-11-28-22/h2-9,11,13-15,26H,10,12,16-17H2,1H3
• InChIKey: HSPUWLTUBCUDQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-8-methoxy-5-(quinolin-6-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-8-methoxy-5-(quinolin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 2-(1,3-benzodioxol-5-yl)-8-methoxy-5-(6-quinolinylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.4809585
• LogD (pH = 7.4): 5.521773
• Log P: 5.522316
• Molar Refractivity: 131.2871 cm^3
• Polarizability: 51.95171 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.86
• LOG S: -6.21
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 3