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

• ChemBase ID: 419675
• Molecular Formular: C16H21N5O4S
• Molecular Mass: 379.43404
• Monoisotopic Mass: 379.13142518
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Nc1ccc(c2nc(no2)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1onc(n1)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H21N5O4S/c1-12-18-15(25-20-12)13-4-6-14(7-5-13)19-16(22)17-8-11-26(23,24)21-9-2-3-10-21/h4-7H,2-3,8-11H2,1H3,(H2,17,19,22)
• InChIKey: NVZZMGZBHQOYHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.857078
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0839607
• LogD (pH = 7.4): 1.0839597
• Log P: 1.0839611
• Molar Refractivity: 108.3926 cm^3
• Polarizability: 37.377495 Å^3
• Polar Surface Area: 117.43 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: 1.64
• LOG S: -3.37
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 5