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

• ChemBase ID: 722397
• Molecular Formular: C24H25NO3S
• Molecular Mass: 407.5252
• Monoisotopic Mass: 407.15551467
• SMILES: N1(c2c(SC(c3c(OC)cccc3)CC1)cc(cc2)OC)Cc1c(O)cccc1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1ccccc1O)c1ccccc1OC
• InChI: InChI=1S/C24H25NO3S/c1-27-18-11-12-20-24(15-18)29-23(19-8-4-6-10-22(19)28-2)13-14-25(20)16-17-7-3-5-9-21(17)26/h3-12,15,23,26H,13-14,16H2,1-2H3
• InChIKey: YGHJIBCWPWWWDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.228212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.2788877
• LogD (pH = 7.4): 5.273812
• Log P: 5.280191
• Molar Refractivity: 120.043 cm^3
• Polarizability: 45.981804 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.66
• LOG S: -5.97
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3