2-{[2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenol

• ChemBase ID: 831872
• Molecular Formular: C23H23NO2S
• Molecular Mass: 377.49922
• Monoisotopic Mass: 377.14494998
• SMILES: N1(c2c(SC(c3cc(OC)ccc3)CC1)cccc2)Cc1c(O)cccc1
• Canonical SMILES: COc1cccc(c1)C1CCN(c2c(S1)cccc2)Cc1ccccc1O
• InChI: InChI=1S/C23H23NO2S/c1-26-19-9-6-8-17(15-19)22-13-14-24(16-18-7-2-4-11-21(18)25)20-10-3-5-12-23(20)27-22/h2-12,15,22,25H,13-14,16H2,1H3
• InChIKey: BFHZEUOLIFAFMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.228212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.437501
• LogD (pH = 7.4): 5.431495
• Log P: 5.4378624
• Molar Refractivity: 113.5798 cm^3
• Polarizability: 43.481163 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 5.63
• LOG S: -6.04
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3