N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-5-cyclopropyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 403387
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(CNc2oc(nn2)C2CC2)CC1
• Canonical SMILES: c1ccc2c(c1)[nH]c(n2)C1CCC(CC1)CNc1nnc(o1)C1CC1
• InChI: InChI=1S/C19H23N5O/c1-2-4-16-15(3-1)21-17(22-16)13-7-5-12(6-8-13)11-20-19-24-23-18(25-19)14-9-10-14/h1-4,12-14H,5-11H2,(H,20,24)(H,21,22)
• InChIKey: YXGXJTFEWAZUPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-5-cyclopropyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-5-cyclopropyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-5-cyclopropyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.83431
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3673148
• LogD (pH = 7.4): 2.9400873
• Log P: 2.957517
• Molar Refractivity: 97.241 cm^3
• Polarizability: 37.280724 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -5.21
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 5