5-propyl-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 429337
• Molecular Formular: C21H27NO3S
• Molecular Mass: 373.50898
• Monoisotopic Mass: 373.17116473
• SMILES: S1c2c(N(CCC1c1cc(c(c(c1)OC)OC)OC)CCC)cccc2
• Canonical SMILES: CCCN1CCC(Sc2c1cccc2)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C21H27NO3S/c1-5-11-22-12-10-19(26-20-9-7-6-8-16(20)22)15-13-17(23-2)21(25-4)18(14-15)24-3/h6-9,13-14,19H,5,10-12H2,1-4H3
• InChIKey: JSTLYJCIXYLDDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 5-propyl-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 5-propyl-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): 4.5442634
• LogD (pH = 7.4): 4.580461
• Log P: 4.5809426
• Molar Refractivity: 109.1853 cm^3
• Polarizability: 41.982162 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.61
• LOG S: -5.46
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 1