5-chloro-2-{2-[2-(2-methyl-1,3-oxazol-4-yl)-1H-imidazol-1-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase ID: 666601
• Molecular Formular: C16H14ClN5O
• Molecular Mass: 327.76826
• Monoisotopic Mass: 327.08868777
• SMILES: c1(c2n(ccn2)CCc2nc3c([nH]2)ccc(c3)Cl)nc(oc1)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCn1ccnc1c1coc(n1)C
• InChI: InChI=1S/C16H14ClN5O/c1-10-19-14(9-23-10)16-18-5-7-22(16)6-4-15-20-12-3-2-11(17)8-13(12)21-15/h2-3,5,7-9H,4,6H2,1H3,(H,20,21)
• InChIKey: WLSPESWGWRBOCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-{2-[2-(2-methyl-1,3-oxazol-4-yl)-1H-imidazol-1-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-2-{2-[2-(2-methyl-1,3-oxazol-4-yl)imidazol-1-yl]ethyl}-1H-1,3-benzodiazole
• Synonyms: 5-chloro-2-{2-[2-(2-methyl-1,3-oxazol-4-yl)-1H-imidazol-1-yl]ethyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.336796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9250132
• LogD (pH = 7.4): 2.4664063
• Log P: 2.4789836
• Molar Refractivity: 96.1435 cm^3
• Polarizability: 34.467827 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -2.58
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 4