2-(2H-1,3-benzodioxol-5-yl)-8-methoxy-5-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 691845
• Molecular Formular: C24H25NO5S
• Molecular Mass: 439.524
• Monoisotopic Mass: 439.14534391
• SMILES: N1(c2c(SC(c3cc4c(OCO4)cc3)CC1)cc(cc2)OC)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCC(Sc2c1ccc(c2)OC)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H25NO5S/c1-26-14-19-5-4-18(30-19)13-25-10-9-23(16-3-8-21-22(11-16)29-15-28-21)31-24-12-17(27-2)6-7-20(24)25/h3-8,11-12,23H,9-10,13-15H2,1-2H3
• InChIKey: AVOXLWQXPBNEQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-8-methoxy-5-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-8-methoxy-5-{[5-(methoxymethyl)furan-2-yl]methyl}-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 2-(1,3-benzodioxol-5-yl)-8-methoxy-5-{[5-(methoxymethyl)-2-furyl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2206807
• LogD (pH = 7.4): 4.2206855
• Log P: 4.2206855
• Molar Refractivity: 121.2013 cm^3
• Polarizability: 46.557842 Å^3
• Polar Surface Area: 53.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.92
• LOG S: -5.04
• Polar Surface Area: 53.3 Å^2
• Rotatable Bonds: 4