2-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-4-(propan-2-yl)-1,3-thiazole

• ChemBase ID: 673684
• Molecular Formular: C12H17N3OS
• Molecular Mass: 251.34788
• Monoisotopic Mass: 251.10923318
• SMILES: c1(nc(cs1)C(C)C)c1n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1c1scc(n1)C(C)C
• InChI: InChI=1S/C12H17N3OS/c1-9(2)10-8-17-12(14-10)11-13-4-5-15(11)6-7-16-3/h4-5,8-9H,6-7H2,1-3H3
• InChIKey: SCLPGLMMQHPVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-4-(propan-2-yl)-1,3-thiazole
• IUPAC Traditional name: 4-isopropyl-2-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole
• Synonyms: 4-isopropyl-2-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.427448
• LogD (pH = 7.4): 2.4669442
• Log P: 2.4674766
• Molar Refractivity: 89.0213 cm^3
• Polarizability: 26.12631 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -3.38
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5