2-(2H-1,3-benzodioxol-5-yl)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 699124
• Molecular Formular: C23H25N3O3S
• Molecular Mass: 423.5279
• Monoisotopic Mass: 423.16166268
• SMILES: c1(c(n(nc1)C)C)CN1c2c(SC(c3cc4c(OCO4)cc3)CC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cnn(c1C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25N3O3S/c1-15-17(12-24-25(15)2)13-26-9-8-22(16-4-7-20-21(10-16)29-14-28-20)30-23-11-18(27-3)5-6-19(23)26/h4-7,10-12,22H,8-9,13-14H2,1-3H3
• InChIKey: ANBAAEJFSUVBHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 2-(1,3-benzodioxol-5-yl)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.990991
• LogD (pH = 7.4): 3.9920688
• Log P: 3.9920826
• Molar Refractivity: 131.4189 cm^3
• Polarizability: 45.646786 Å^3
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.3
• LOG S: -5.54
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 3