2-(2H-1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 790149
• Molecular Formular: C23H19N3O2S2
• Molecular Mass: 433.54586
• Monoisotopic Mass: 433.09186886
• SMILES: N1(c2c(SC(c3cc4c(OCO4)cc3)CC1)cccc2)Cc1cc2c(nsn2)cc1
• Canonical SMILES: c1ccc2c(c1)N(CCC(S2)c1ccc2c(c1)OCO2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C23H19N3O2S2/c1-2-4-23-19(3-1)26(13-15-5-7-17-18(11-15)25-30-24-17)10-9-22(29-23)16-6-8-20-21(12-16)28-14-27-20/h1-8,11-12,22H,9-10,13-14H2
• InChIKey: AKIKUYQXLNKUTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 2-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.665333
• LogD (pH = 7.4): 5.6659536
• Log P: 5.6659613
• Molar Refractivity: 121.385 cm^3
• Polarizability: 47.259773 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.78
• LOG S: -5.72
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 3