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

• ChemBase ID: 753414
• Molecular Formular: C22H23N3O2S
• Molecular Mass: 393.50192
• Monoisotopic Mass: 393.15109799
• SMILES: c1(c(n(nc1)C)C)CN1c2c(SC(c3cc4c(OCO4)cc3)CC1)cccc2
• Canonical SMILES: Cn1ncc(c1C)CN1CCC(Sc2c1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23N3O2S/c1-15-17(12-23-24(15)2)13-25-10-9-21(28-22-6-4-3-5-18(22)25)16-7-8-19-20(11-16)27-14-26-19/h3-8,11-12,21H,9-10,13-14H2,1-2H3
• InChIKey: NWKXVVWWNCYRDP-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]-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]-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 2-(1,3-benzodioxol-5-yl)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.149337
• LogD (pH = 7.4): 4.149749
• Log P: 4.149754
• Molar Refractivity: 124.9557 cm^3
• Polarizability: 43.126938 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.28
• LOG S: -5.88
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 3