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

• ChemBase ID: 706463
• Molecular Formular: C25H27NO4S
• Molecular Mass: 437.55118
• Monoisotopic Mass: 437.16607935
• SMILES: N1(c2c(SC(c3c(OC)cccc3)CC1)cc(cc2)OC)Cc1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1ccc(cc1O)OC)c1ccccc1OC
• InChI: InChI=1S/C25H27NO4S/c1-28-18-9-8-17(22(27)14-18)16-26-13-12-24(20-6-4-5-7-23(20)30-3)31-25-15-19(29-2)10-11-21(25)26/h4-11,14-15,24,27H,12-13,16H2,1-3H3
• InChIKey: DEPODBVHJIPTLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.188165
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.121499
• LogD (pH = 7.4): 5.1155367
• Log P: 5.12252
• Molar Refractivity: 126.5062 cm^3
• Polarizability: 48.4909 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: 5.76
• LOG S: -5.84
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 3