N-(prop-2-en-1-yl)-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}aniline

• ChemBase ID: 426370
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2c(NCC=C)cccc2)CCC1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C19H24N4O2/c1-4-11-20-15-9-6-5-8-14(15)19(24)23-12-7-10-16(23)18-21-17(13(2)3)22-25-18/h4-6,8-9,13,16,20H,1,7,10-12H2,2-3H3
• InChIKey: TZCJPBPVOIVTES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}aniline
• IUPAC Traditional name: 2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-N-(prop-2-en-1-yl)aniline
• Synonyms: N-allyl-2-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.91566
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1190567
• LogD (pH = 7.4): 4.11958
• Log P: 4.1195865
• Molar Refractivity: 99.9541 cm^3
• Polarizability: 36.375374 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -4.07
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6