2-[(dimethylamino)methyl]-4-{1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1H-imidazol-2-yl}phenol

• ChemBase ID: 491732
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)CN(C)C)C(c1nc(no1)C)CC
• Canonical SMILES: CCC(n1ccnc1c1ccc(c(c1)CN(C)C)O)c1onc(n1)C
• InChI: InChI=1S/C18H23N5O2/c1-5-15(18-20-12(2)21-25-18)23-9-8-19-17(23)13-6-7-16(24)14(10-13)11-22(3)4/h6-10,15,24H,5,11H2,1-4H3
• InChIKey: YQHULDBTVSLIOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]-4-{1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1H-imidazol-2-yl}phenol
• IUPAC Traditional name: 2-[(dimethylamino)methyl]-4-{1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]imidazol-2-yl}phenol
• Synonyms: 2-[(dimethylamino)methyl]-4-{1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1H-imidazol-2-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.943036
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.784489
• LogD (pH = 7.4): 1.2551659
• Log P: 1.7825085
• Molar Refractivity: 107.7327 cm^3
• Polarizability: 36.963818 Å^3
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.47
• LOG S: -1.36
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 6