4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyrrolidin-3-yl)butanamide

• ChemBase ID: 694514
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: n1c(noc1CCCC(=O)NC1CCNC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(n1)CCCC(=O)NC1CNCC1
• InChI: InChI=1S/C17H22N4O3/c1-23-14-5-2-4-12(10-14)17-20-16(24-21-17)7-3-6-15(22)19-13-8-9-18-11-13/h2,4-5,10,13,18H,3,6-9,11H2,1H3,(H,19,22)
• InChIKey: TXVGMJGJZAEOGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyrrolidin-3-yl)butanamide
• IUPAC Traditional name: 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyrrolidin-3-yl)butanamide
• Synonyms: 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-pyrrolidin-3-ylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.083439
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9836597
• LogD (pH = 7.4): -1.4814914
• Log P: 1.3731965
• Molar Refractivity: 100.4933 cm^3
• Polarizability: 34.983192 Å^3
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.74
• LOG S: -2.24
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 7