2-methoxy-6-{[8-methoxy-2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenol

• ChemBase ID: 857213
• Molecular Formular: C25H27NO4S
• Molecular Mass: 437.55118
• Monoisotopic Mass: 437.16607935
• SMILES: N1(c2c(SC(c3c(OC)cccc3)CC1)cc(cc2)OC)Cc1c(c(OC)ccc1)O
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cccc(c1O)OC)c1ccccc1OC
• InChI: InChI=1S/C25H27NO4S/c1-28-18-11-12-20-24(15-18)31-23(19-8-4-5-9-21(19)29-2)13-14-26(20)16-17-7-6-10-22(30-3)25(17)27/h4-12,15,23,27H,13-14,16H2,1-3H3
• InChIKey: WHIRTRXNBIBOBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-{[8-methoxy-2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenol
• IUPAC Traditional name: 2-methoxy-6-{[8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}phenol
• Synonyms: 2-methoxy-6-{[8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.688067
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.1216955
• LogD (pH = 7.4): 5.1202936
• Log P: 5.12252
• Molar Refractivity: 126.5062 cm^3
• Polarizability: 48.49242 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.51
• LOG S: -5.85
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 3