2-(2H-1,3-benzodioxol-5-yl)-8-methoxy-5-(3-methylbut-2-en-1-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 336645
• Molecular Formular: C22H25NO3S
• Molecular Mass: 383.5038
• Monoisotopic Mass: 383.15551467
• SMILES: c12SC(c3cc4c(OCO4)cc3)CCN(c1ccc(c2)OC)CC=C(C)C
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2CC=C(C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25NO3S/c1-15(2)8-10-23-11-9-21(16-4-7-19-20(12-16)26-14-25-19)27-22-13-17(24-3)5-6-18(22)23/h4-8,12-13,21H,9-11,14H2,1-3H3
• InChIKey: LYGOJMSRFYCQAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-8-methoxy-5-(3-methylbut-2-en-1-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-8-methoxy-5-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 2-(1,3-benzodioxol-5-yl)-8-methoxy-5-(3-methyl-2-buten-1-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9951215
• LogD (pH = 7.4): 5.001354
• Log P: 5.0014343
• Molar Refractivity: 111.8714 cm^3
• Polarizability: 42.849068 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.9
• LOG S: -5.46
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3