3-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

• ChemBase ID: 762279
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)NC(Cn2cncc2)C(C)(C)C)cc1
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)Nc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C19H24N6O2/c1-13-23-24-17(27-13)14-5-7-15(8-6-14)21-18(26)22-16(19(2,3)4)11-25-10-9-20-12-25/h5-10,12,16H,11H2,1-4H3,(H2,21,22,26)
• InChIKey: IYRLDRNUZRDCDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• IUPAC Traditional name: 3-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-N'-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.865418
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2879128
• LogD (pH = 7.4): 1.7522827
• Log P: 1.8193594
• Molar Refractivity: 114.7153 cm^3
• Polarizability: 39.119007 Å^3
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.35
• LOG S: -3.04
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 6