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

• ChemBase ID: 496472
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: c1(n(Cc2nc(sc2)C(C)C)ccn1)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nccn1Cc1csc(n1)C(C)C
• InChI: InChI=1S/C18H19N3O3S/c1-11(2)18-20-13(9-25-18)8-21-5-4-19-17(21)12-6-14(22-3)16-15(7-12)23-10-24-16/h4-7,9,11H,8,10H2,1-3H3
• InChIKey: LXFHIGMQLHVALE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8532145
• LogD (pH = 7.4): 3.3826063
• Log P: 3.400109
• Molar Refractivity: 104.1821 cm^3
• Polarizability: 36.976753 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.87
• LOG S: -4.26
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 5