4-{[2-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}-2,6-dimethoxyphenol

• ChemBase ID: 471396
• Molecular Formular: C24H24FNO3S
• Molecular Mass: 425.5156632
• Monoisotopic Mass: 425.14609285
• SMILES: N1(c2c(SC(c3cc(F)ccc3)CC1)cccc2)Cc1cc(c(c(c1)OC)O)OC
• Canonical SMILES: COc1cc(CN2CCC(Sc3c2cccc3)c2cccc(c2)F)cc(c1O)OC
• InChI: InChI=1S/C24H24FNO3S/c1-28-20-12-16(13-21(29-2)24(20)27)15-26-11-10-22(17-6-5-7-18(25)14-17)30-23-9-4-3-8-19(23)26/h3-9,12-14,22,27H,10-11,15H2,1-2H3
• InChIKey: WNUXVIJVRVQAAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3218155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.422524
• LogD (pH = 7.4): 5.417758
• Log P: 5.422893
• Molar Refractivity: 120.2594 cm^3
• Polarizability: 45.626415 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: 5.48
• LOG S: -6.51
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3