5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 415091
• Molecular Formular: C25H25NO4S
• Molecular Mass: 435.5353
• Monoisotopic Mass: 435.15042929
• SMILES: N1(c2c(SC(c3cc(OC)ccc3)CC1)cccc2)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cccc(c1)C1CCN(c2c(S1)cccc2)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C25H25NO4S/c1-27-19-7-5-6-18(14-19)23-10-11-26(20-8-3-4-9-24(20)31-23)15-17-12-21(28-2)25-22(13-17)29-16-30-25/h3-9,12-14,23H,10-11,15-16H2,1-2H3
• InChIKey: TXPBSVKITWYJGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.206714
• LogD (pH = 7.4): 5.2069864
• Log P: 5.20699
• Molar Refractivity: 123.829 cm^3
• Polarizability: 47.832798 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: 5.85
• LOG S: -6.58
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 3