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

• ChemBase ID: 533251
• Molecular Formular: C23H22N2O3S
• Molecular Mass: 406.49738
• Monoisotopic Mass: 406.13511357
• SMILES: N1(c2c(SC(c3cc4c(OCO4)cc3)CC1)cc(cc2)OC)Cc1ccncc1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1ccncc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H22N2O3S/c1-26-18-3-4-19-23(13-18)29-22(17-2-5-20-21(12-17)28-15-27-20)8-11-25(19)14-16-6-9-24-10-7-16/h2-7,9-10,12-13,22H,8,11,14-15H2,1H3
• InChIKey: CSNJERUOZDSAHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.035765
• LogD (pH = 7.4): 4.1453476
• Log P: 4.146989
• Molar Refractivity: 115.2089 cm^3
• Polarizability: 44.413853 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.47
• LOG S: -5.0
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 3