1-(1H-1,2,3-benzotriazol-5-yl)-3-ethyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea

• ChemBase ID: 331506
• Molecular Formular: C14H17N7O2
• Molecular Mass: 315.33048
• Monoisotopic Mass: 315.14437282
• SMILES: n1nc2c([nH]1)ccc(NC(=O)N(Cc1nnc(o1)CC)CC)c2
• Canonical SMILES: CCN(C(=O)Nc1ccc2c(c1)nn[nH]2)Cc1nnc(o1)CC
• InChI: InChI=1S/C14H17N7O2/c1-3-12-18-19-13(23-12)8-21(4-2)14(22)15-9-5-6-10-11(7-9)17-20-16-10/h5-7H,3-4,8H2,1-2H3,(H,15,22)(H,16,17,20)
• InChIKey: LDCKXQCVEXWLHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,3-benzotriazol-5-yl)-3-ethyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea
• IUPAC Traditional name: 1-(1H-1,2,3-benzotriazol-5-yl)-3-ethyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea
• Synonyms: N'-1H-1,2,3-benzotriazol-5-yl-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.60609
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.61195064
• LogD (pH = 7.4): 0.5867337
• Log P: 0.612287
• Molar Refractivity: 86.0726 cm^3
• Polarizability: 31.815594 Å^3
• Polar Surface Area: 112.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.86
• LOG S: -2.23
• Polar Surface Area: 112.83 Å^2
• Rotatable Bonds: 5