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

• ChemBase ID: 378823
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: N1(c2c(cc(NC(=O)N(Cc3nnc(o3)CC)C)cc2)C)C(=O)CCC1
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Nc1ccc(c(c1)C)N1CCCC1=O)C
• InChI: InChI=1S/C18H23N5O3/c1-4-15-20-21-16(26-15)11-22(3)18(25)19-13-7-8-14(12(2)10-13)23-9-5-6-17(23)24/h7-8,10H,4-6,9,11H2,1-3H3,(H,19,25)
• InChIKey: PUCUVPQKMUICGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.52932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7696434
• LogD (pH = 7.4): 0.7696431
• Log P: 0.7696434
• Molar Refractivity: 99.2393 cm^3
• Polarizability: 36.149063 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -2.55
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 5