1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(propan-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 434921
• Molecular Formular: C20H19ClN4O
• Molecular Mass: 366.84406
• Monoisotopic Mass: 366.12473893
• SMILES: n1(c(nc2c1cccc2)C(C)C)Cc1nc(no1)Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1Cc1noc(n1)Cn1c(nc2c1cccc2)C(C)C
• InChI: InChI=1S/C20H19ClN4O/c1-13(2)20-22-16-9-5-6-10-17(16)25(20)12-19-23-18(24-26-19)11-14-7-3-4-8-15(14)21/h3-10,13H,11-12H2,1-2H3
• InChIKey: CMVBTWSEEMUEPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(propan-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-isopropyl-1,3-benzodiazole
• Synonyms: 1-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-2-isopropyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0380836
• LogD (pH = 7.4): 5.5119157
• Log P: 5.5238743
• Molar Refractivity: 102.2141 cm^3
• Polarizability: 39.766006 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.45
• LOG S: -5.67
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 5