2-(2H-1,3-benzodioxol-5-yl)-5-(cyclopropylmethyl)-8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 686182
• Molecular Formular: C21H23NO2S
• Molecular Mass: 353.47782
• Monoisotopic Mass: 353.14494998
• SMILES: N1(c2c(SC(c3cc4c(OCO4)cc3)CC1)cc(cc2)C)CC1CC1
• Canonical SMILES: Cc1ccc2c(c1)SC(CCN2CC1CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23NO2S/c1-14-2-6-17-21(10-14)25-20(8-9-22(17)12-15-3-4-15)16-5-7-18-19(11-16)24-13-23-18/h2,5-7,10-11,15,20H,3-4,8-9,12-13H2,1H3
• InChIKey: XFXBEHRJZBCUDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-5-(cyclopropylmethyl)-8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-5-(cyclopropylmethyl)-8-methyl-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 2-(1,3-benzodioxol-5-yl)-5-(cyclopropylmethyl)-8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.990573
• LogD (pH = 7.4): 5.090424
• Log P: 5.091858
• Molar Refractivity: 103.2732 cm^3
• Polarizability: 39.768665 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 5.65
• LOG S: -5.66
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3