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

• ChemBase ID: 481727
• Molecular Formular: C22H21NO3S
• Molecular Mass: 379.47204
• Monoisotopic Mass: 379.12421454
• SMILES: N1(c2c(SC(c3cc4c(OCO4)cc3)CC1)cc(cc2)C)Cc1cocc1
• Canonical SMILES: Cc1ccc2c(c1)SC(CCN2Cc1ccoc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21NO3S/c1-15-2-4-18-22(10-15)27-21(6-8-23(18)12-16-7-9-24-13-16)17-3-5-19-20(11-17)26-14-25-19/h2-5,7,9-11,13,21H,6,8,12,14H2,1H3
• InChIKey: RKTPEKMOJVGNCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.175822
• LogD (pH = 7.4): 5.1759973
• Log P: 5.175999
• Molar Refractivity: 108.4572 cm^3
• Polarizability: 41.422245 Å^3
• Polar Surface Area: 34.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.62
• LOG S: -5.25
• Polar Surface Area: 34.84 Å^2
• Rotatable Bonds: 3