2-{[2-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase ID: 713242
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: c1(c2c(cc3c(c2)OCO3)OC)n(Cc2nc3c(s2)CCCC3)ccn1
• Canonical SMILES: COc1cc2OCOc2cc1c1nccn1Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H19N3O3S/c1-23-14-9-16-15(24-11-25-16)8-12(14)19-20-6-7-22(19)10-18-21-13-4-2-3-5-17(13)26-18/h6-9H,2-5,10-11H2,1H3
• InChIKey: FVSQXMOONHAJJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC Traditional name: 2-{[2-(6-methoxy-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• Synonyms: 2-{[2-(6-methoxy-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0741825
• LogD (pH = 7.4): 3.4740026
• Log P: 3.4838262
• Molar Refractivity: 107.3857 cm^3
• Polarizability: 38.016502 Å^3
• Polar Surface Area: 58.4 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: 3.35
• LOG S: -4.75
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 4