5-(furan-3-ylmethyl)-2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 366272
• Molecular Formular: C21H21NO2S
• Molecular Mass: 351.46194
• Monoisotopic Mass: 351.12929992
• SMILES: N1(c2c(SC(c3c(OC)cccc3)CC1)cccc2)Cc1cocc1
• Canonical SMILES: COc1ccccc1C1CCN(c2c(S1)cccc2)Cc1ccoc1
• InChI: InChI=1S/C21H21NO2S/c1-23-19-8-4-2-6-17(19)20-10-12-22(14-16-11-13-24-15-16)18-7-3-5-9-21(18)25-20/h2-9,11,13,15,20H,10,12,14H2,1H3
• InChIKey: QMEGEJRQLYJRDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-3-ylmethyl)-2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 5-(furan-3-ylmethyl)-2-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 5-(3-furylmethyl)-2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.881615
• LogD (pH = 7.4): 4.8816724
• Log P: 4.8816733
• Molar Refractivity: 104.1123 cm^3
• Polarizability: 39.723816 Å^3
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.12
• LOG S: -5.2
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 3