N'-cyclopentyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)butanediamide

• ChemBase ID: 508081
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: n1c(noc1CN(C(=O)CCC(=O)NC1CCCC1)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)CCC(=O)NC1CCCC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H26N4O3/c1-2-14-25(20(27)13-12-18(26)22-17-10-6-7-11-17)15-19-23-21(24-28-19)16-8-4-3-5-9-16/h2-5,8-9,17H,1,6-7,10-15H2,(H,22,26)
• InChIKey: VDVIXTWNGTZJGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cyclopentyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)butanediamide
• IUPAC Traditional name: N'-cyclopentyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)succinamide
• Synonyms: N-allyl-N'-cyclopentyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.372803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8064399
• LogD (pH = 7.4): 2.8064399
• Log P: 2.8064399
• Molar Refractivity: 117.4142 cm^3
• Polarizability: 41.10572 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.37
• LOG S: -4.01
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 9