5-[(5-ethylfuran-2-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 330741
• Molecular Formular: C25H29NO4S
• Molecular Mass: 439.56706
• Monoisotopic Mass: 439.18172941
• SMILES: N1(c2c(SC(c3cc(c(c(c3)OC)OC)OC)CC1)cccc2)Cc1oc(cc1)CC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CCN(c2c(S1)cccc2)Cc1ccc(o1)CC
• InChI: InChI=1S/C25H29NO4S/c1-5-18-10-11-19(30-18)16-26-13-12-23(31-24-9-7-6-8-20(24)26)17-14-21(27-2)25(29-4)22(15-17)28-3/h6-11,14-15,23H,5,12-13,16H2,1-4H3
• InChIKey: SSIBIJBQEIZAEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(5-ethylfuran-2-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 5-[(5-ethylfuran-2-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 5-[(5-ethyl-2-furyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.208414
• LogD (pH = 7.4): 5.2084155
• Log P: 5.2084155
• Molar Refractivity: 126.5899 cm^3
• Polarizability: 48.358826 Å^3
• Polar Surface Area: 44.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.88
• LOG S: -6.89
• Polar Surface Area: 44.07 Å^2
• Rotatable Bonds: 3