3-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]urea

• ChemBase ID: 508412
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: n1c(noc1CCNC(=O)Nc1cc(n2cccc2)c(cc1)OCC)C1CC1
• Canonical SMILES: CCOc1ccc(cc1n1cccc1)NC(=O)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C20H23N5O3/c1-2-27-17-8-7-15(13-16(17)25-11-3-4-12-25)22-20(26)21-10-9-18-23-19(24-28-18)14-5-6-14/h3-4,7-8,11-14H,2,5-6,9-10H2,1H3,(H2,21,22,26)
• InChIKey: COKKWFUHZRZHTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.998491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4638124
• LogD (pH = 7.4): 3.4638124
• Log P: 3.4638124
• Molar Refractivity: 116.7373 cm^3
• Polarizability: 39.963367 Å^3
• Polar Surface Area: 94.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.92
• LOG S: -3.62
• Polar Surface Area: 94.21 Å^2
• Rotatable Bonds: 8