2-(2,4-dimethoxyphenyl)-8-methoxy-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

• ChemBase ID: 427766
• Molecular Formular: C28H27N3O4S
• Molecular Mass: 501.59668
• Monoisotopic Mass: 501.17222736
• SMILES: N1(C(=O)CC(Sc2c1ccc(c2)OC)c1c(cc(cc1)OC)OC)Cc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)SC(CC(=O)N2Cc1c[nH]nc1c1ccccc1)c1ccc(cc1OC)OC
• InChI: InChI=1S/C28H27N3O4S/c1-33-20-9-11-22(24(13-20)35-3)25-15-27(32)31(23-12-10-21(34-2)14-26(23)36-25)17-19-16-29-30-28(19)18-7-5-4-6-8-18/h4-14,16,25H,15,17H2,1-3H3,(H,29,30)
• InChIKey: AIWWWSMVBQFXCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethoxyphenyl)-8-methoxy-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
• IUPAC Traditional name: 2-(2,4-dimethoxyphenyl)-8-methoxy-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
• Synonyms: 2-(2,4-dimethoxyphenyl)-8-methoxy-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.466725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.8068714
• LogD (pH = 7.4): 4.806983
• Log P: 4.8069844
• Molar Refractivity: 141.7711 cm^3
• Polarizability: 55.704224 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.93
• LOG S: -5.62
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 4