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

• ChemBase ID: 740139
• Molecular Formular: C25H25NO4S
• Molecular Mass: 435.5353
• Monoisotopic Mass: 435.15042929
• SMILES: N1(c2c(SC(c3c(OC)cccc3)CC1)cc(cc2)OC)Cc1c2OCOc2ccc1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cccc2c1OCO2)c1ccccc1OC
• InChI: InChI=1S/C25H25NO4S/c1-27-18-10-11-20-24(14-18)31-23(19-7-3-4-8-21(19)28-2)12-13-26(20)15-17-6-5-9-22-25(17)30-16-29-22/h3-11,14,23H,12-13,15-16H2,1-2H3
• InChIKey: MGCPYURZBHVZEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.2063017
• LogD (pH = 7.4): 5.206981
• Log P: 5.20699
• Molar Refractivity: 123.829 cm^3
• Polarizability: 47.831417 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.89
• LOG S: -5.85
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 3