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

• ChemBase ID: 751027
• Molecular Formular: C24H23NO4S
• Molecular Mass: 421.50872
• Monoisotopic Mass: 421.13477922
• SMILES: N1(c2c(SC(c3cc4c(OCO4)cc3)CC1)cc(cc2)OC)Cc1cc(O)ccc1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cccc(c1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H23NO4S/c1-27-19-6-7-20-24(13-19)30-23(17-5-8-21-22(12-17)29-15-28-21)9-10-25(20)14-16-3-2-4-18(26)11-16/h2-8,11-13,23,26H,9-10,14-15H2,1H3
• InChIKey: PZWCZOFCUMUHDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.414957
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.0579395
• LogD (pH = 7.4): 5.0569053
• Log P: 5.0610957
• Molar Refractivity: 119.3467 cm^3
• Polarizability: 45.91696 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.3
• LOG S: -5.53
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 3