2-(3-{[8-methoxy-2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 541333
• Molecular Formular: C26H29NO4S
• Molecular Mass: 451.57776
• Monoisotopic Mass: 451.18172941
• SMILES: N1(c2c(SC(c3c(OC)cccc3)CC1)cc(cc2)OC)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(Sc2c1ccc(c2)OC)c1ccccc1OC
• InChI: InChI=1S/C26H29NO4S/c1-29-20-10-11-23-26(17-20)32-25(22-8-3-4-9-24(22)30-2)12-13-27(23)18-19-6-5-7-21(16-19)31-15-14-28/h3-11,16-17,25,28H,12-15,18H2,1-2H3
• InChIKey: JBFKARYVDHMFJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[8-methoxy-2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(3-{[8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}phenoxy)ethanol
• Synonyms: 2-(3-{[8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7333536
• LogD (pH = 7.4): 4.73595
• Log P: 4.7359834
• Molar Refractivity: 130.8176 cm^3
• Polarizability: 50.3491 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.37
• LOG S: -5.99
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 6