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

• ChemBase ID: 633581
• Molecular Formular: C27H31NO4S
• Molecular Mass: 465.60434
• Monoisotopic Mass: 465.19737948
• SMILES: N1(c2c(SC(c3cc(c(cc3)OC)C)CC1)cc(cc2)OC)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(Sc2c1ccc(c2)OC)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C27H31NO4S/c1-19-16-21(6-11-25(19)31-3)26-12-13-28(24-10-9-23(30-2)17-27(24)33-26)18-20-4-7-22(8-5-20)32-15-14-29/h4-11,16-17,26,29H,12-15,18H2,1-3H3
• InChIKey: HJPZHARQLCMQGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[8-methoxy-2-(4-methoxy-3-methylphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[8-methoxy-2-(4-methoxy-3-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}phenoxy)ethanol
• Synonyms: 2-(4-{[8-methoxy-2-(4-methoxy-3-methylphenyl)-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): 5.245437
• LogD (pH = 7.4): 5.2493544
• Log P: 5.2494044
• Molar Refractivity: 135.8588 cm^3
• Polarizability: 52.11496 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.87
• LOG S: -6.65
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 6