1-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea

• ChemBase ID: 738196
• Molecular Formular: C20H19N5O2S
• Molecular Mass: 393.46216
• Monoisotopic Mass: 393.12594587
• SMILES: s1c(nnc1c1ccccc1)NC(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccccc1)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C20H19N5O2S/c26-17-7-4-12-25(17)16-10-8-14(9-11-16)13-21-19(27)22-20-24-23-18(28-20)15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-13H2,(H2,21,22,24,27)
• InChIKey: GYAVDMRWJARGPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 3.52
• LOG S: -5.07

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.312794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.638399
• LogD (pH = 7.4): 2.6379015
• Log P: 2.6384056
• Molar Refractivity: 119.8873 cm^3
• Polarizability: 40.985336 Å^3
• Polar Surface Area: 87.22 Å^2