1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)urea

• ChemBase ID: 603319
• Molecular Formular: C19H19N5O4
• Molecular Mass: 381.38526
• Monoisotopic Mass: 381.14370411
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)NC(=O)NCCc1nc(no1)C1CC1)C1CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)N(C2=O)C1CC1)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C19H19N5O4/c25-17-13-6-3-11(9-14(13)18(26)24(17)12-4-5-12)21-19(27)20-8-7-15-22-16(23-28-15)10-1-2-10/h3,6,9-10,12H,1-2,4-5,7-8H2,(H2,20,21,27)
• InChIKey: XODHWSBFXJIIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)urea
• IUPAC Traditional name: 1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)urea
• Synonyms: N-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-N'-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.71392
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6185546
• LogD (pH = 7.4): 1.6185527
• Log P: 1.6185547
• Molar Refractivity: 101.1378 cm^3
• Polarizability: 36.35358 Å^3
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.0
• LOG S: -2.83
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 6