5-{[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]methyl}-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 605442
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1oc(nn1)C1CC1)C
• Canonical SMILES: Cn1c(=O)n(c2c1cc(CNc1nnc(o1)C1CC1)cc2)C
• InChI: InChI=1S/C15H17N5O2/c1-19-11-6-3-9(7-12(11)20(2)15(19)21)8-16-14-18-17-13(22-14)10-4-5-10/h3,6-7,10H,4-5,8H2,1-2H3,(H,16,18)
• InChIKey: NCEICANJGWMKFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]methyl}-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-{[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]methyl}-1,3-dimethyl-1,3-benzodiazol-2-one
• Synonyms: 5-{[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]methyl}-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.69629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0012108
• LogD (pH = 7.4): 1.0010016
• Log P: 1.0012101
• Molar Refractivity: 83.2718 cm^3
• Polarizability: 29.894527 Å^3
• Polar Surface Area: 74.5 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: 0.59
• LOG S: -2.15
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 4